4-Amino-5-methyl-3-nitrobenzonitrile - CAS 468741-02-8
Catalog: |
BB074718 |
Product Name: |
4-Amino-5-methyl-3-nitrobenzonitrile |
CAS: |
468741-02-8 |
Synonyms: |
4-AMINO-3-METHYL-5-NITROBENZONITRILE; 4-Amino-5-methyl-3-nitrobenzonitrile; 4-Amino-3-methyl-5-nitro-benzonitrile |
IUPAC Name: | 4-amino-3-methyl-5-nitrobenzonitrile |
Molecular Weight: | 177.16 |
Molecular Formula: | C8H7N3O2 |
Canonical SMILES: | CC1=CC(=CC(=C1N)[N+](=O)[O-])C#N |
InChI: | InChI=1S/C8H7N3O2/c1-5-2-6(4-9)3-7(8(5)10)11(12)13/h2-3H,10H2,1H3 |
InChI Key: | VMNUNODKDDCZKW-UHFFFAOYSA-N |
Complexity: | 252 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 177.053826475 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 177.053826475 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 95.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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