2-[(5-cyano-2-nitroanilino)methyl]butanoic acid

C12H13N3O4 — CID 104712956

IUPAC2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
SMILESCCC(CNc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13N3O4/c1-2-9(12(16)17)7-14-10-5-8(6-13)3-4-11(10)15(18)19/h3-5,9,14H,2,7H2,1H3,(H,16,17)
InChIKeyMRNZGFCUWWDNCA-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.99
Rot. Bonds6

About 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid

2-[(5-cyano-2-nitroanilino)methyl]butanoic acid (PubChem CID 104712956) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
PubChem CID104712956
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
SMILESCCC(CNc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13N3O4/c1-2-9(12(16)17)7-14-10-5-8(6-13)3-4-11(10)15(18)19/h3-5,9,14H,2,7H2,1H3,(H,16,17)
InChIKeyMRNZGFCUWWDNCA-UHFFFAOYSA-N
XLogP1.99
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.99
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'}

Analyze 2-[(5-cyano-2-nitroanilino)methyl]butanoic 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-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
4-nitro-3-(propylamino)benzonitrile
CID 115763494
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
CID 104713016
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid?
The IUPAC name of 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid (CID 104712956) is 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid is CCC(CNc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid?
The InChIKey is MRNZGFCUWWDNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-9(12(16)17)7-14-10-5-8(6-13)3-4-11(10)15(18)19/h3-5,9,14H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid?
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-nitroanilino)methyl]butanoic acid is sourced from PubChem (CID 104712956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).