3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid

C11H11N3O4 — CID 104717341

IUPAC3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1cccc(C#N)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11N3O4/c1-7(11(15)16)6-13-9-4-2-3-8(5-12)10(9)14(17)18/h2-4,7,13H,6H2,1H3,(H,15,16)
InChIKeyRKGDYWDNPDXTFG-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.60
Rot. Bonds5

About 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid

3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 104717341) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
PubChem CID104717341
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1cccc(C#N)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11N3O4/c1-7(11(15)16)6-13-9-4-2-3-8(5-12)10(9)14(17)18/h2-4,7,13H,6H2,1H3,(H,15,16)
InChIKeyRKGDYWDNPDXTFG-UHFFFAOYSA-N
XLogP1.60
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
2-(3-cyano-2-nitroanilino)-N-methylpropanamide
CID 113444941
3-(3-cyano-2-nitroanilino)pentanoic acid
CID 104717412
2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 104718033
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid (CID 104717341) is 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid is CC(CNc1cccc(C#N)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is RKGDYWDNPDXTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-7(11(15)16)6-13-9-4-2-3-8(5-12)10(9)14(17)18/h2-4,7,13H,6H2,1H3,(H,15,16).
What are the key properties of 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid?
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 249.23 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 104717341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).