2-Nitroisophthalic Acid Monomethyl Ester - CAS 861593-27-3

Catalog:	BB037843
Product Name:	2-Nitroisophthalic Acid Monomethyl Ester
CAS:	861593-27-3
Synonyms:	3-methoxycarbonyl-2-nitrobenzoic acid; 3-methoxycarbonyl-2-nitrobenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-methoxycarbonyl-2-nitrobenzoic acid
Description:	2-Nitroisophthalic Acid Monomethyl Ester (CAS# 861593-27-3) is a useful research chemical.
Molecular Weight:	225.15
Molecular Formula:	C9H7NO6
Canonical SMILES:	COC(=O)C1=CC=CC(=C1[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C9H7NO6/c1-16-9(13)6-4-2-3-5(8(11)12)7(6)10(14)15/h2-4H,1H3,(H,11,12)
InChI Key:	NUULGBPUCNUUQD-UHFFFAOYSA-N
LogP:	1.60280

Publication Number	Title	Priority Date
EP-1482929-A1	Use of substituted 3-phenyl-5-alkoxy-1,3,4-oxdiazole-2-one for producing medicaments that inhibit pancreatic lipase	20020228
WO-03072098-A1	Use of substituted 3-phenyl-5-alkoxy-1,3,4-oxdiazole-2-one for producing medicaments that inhibit pancreatic lipase	20020228
AU-729928-B2	Immobilized esterases from crude extract and their use	19961211
CZ-208799-A3	Immobilized esterases made of raw extract and their use	19961211
DE-19653730-A1	Immobilized proteins from crude extract and their use for the conversion of esters	19961211

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Complexity:	310
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.02733694
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	225.02733694
Rotatable Bond Count:	3
Topological Polar Surface Area:	109
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1