2-(3-cyano-N-methyl-4-nitroanilino)acetic acid

C10H9N3O4 — CID 115499866

IUPAC2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
SMILESCN(CC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C10H9N3O4/c1-12(6-10(14)15)8-2-3-9(13(16)17)7(4-8)5-11/h2-4H,6H2,1H3,(H,14,15)
InChIKeySFNUVBMGWOFLBQ-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.99
Rot. Bonds4

About 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid

2-(3-cyano-N-methyl-4-nitroanilino)acetic acid (PubChem CID 115499866) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
PubChem CID115499866
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
SMILESCN(CC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C10H9N3O4/c1-12(6-10(14)15)8-2-3-9(13(16)17)7(4-8)5-11/h2-4H,6H2,1H3,(H,14,15)
InChIKeySFNUVBMGWOFLBQ-UHFFFAOYSA-N
XLogP0.99
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 115501053
5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile
CID 125469507
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile
CID 115501051
5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid?
The IUPAC name of 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid (CID 115499866) is 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid.
What is the SMILES notation for 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid?
The canonical SMILES for 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid is CN(CC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid?
The InChIKey is SFNUVBMGWOFLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-12(6-10(14)15)8-2-3-9(13(16)17)7(4-8)5-11/h2-4H,6H2,1H3,(H,14,15).
What are the key properties of 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid?
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid has a molecular weight of 235.20 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-N-methyl-4-nitroanilino)acetic acid is sourced from PubChem (CID 115499866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).