2-(3-cyano-2-nitro-N-propylanilino)acetic acid

C12H13N3O4 — CID 113444886

IUPAC2-(3-cyano-2-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-2-6-14(8-11(16)17)10-5-3-4-9(7-13)12(10)15(18)19/h3-5H,2,6,8H2,1H3,(H,16,17)
InChIKeyUDSGFBOJXMMKHQ-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.77
Rot. Bonds6

About 2-(3-cyano-2-nitro-N-propylanilino)acetic acid

2-(3-cyano-2-nitro-N-propylanilino)acetic acid (PubChem CID 113444886) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(3-cyano-2-nitro-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-2-nitro-N-propylanilino)acetic acid
PubChem CID113444886
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-(3-cyano-2-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-2-6-14(8-11(16)17)10-5-3-4-9(7-13)12(10)15(18)19/h3-5H,2,6,8H2,1H3,(H,16,17)
InChIKeyUDSGFBOJXMMKHQ-UHFFFAOYSA-N
XLogP1.77
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.77
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-2-nitro-N-propylanilino)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

2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
2-(2,6-dicyano-N-propylanilino)acetic acid
CID 122051367
3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104717320
2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
CID 122051377
2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
CID 80806176
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
CID 104720161

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-nitro-N-propylanilino)acetic acid?
The IUPAC name of 2-(3-cyano-2-nitro-N-propylanilino)acetic acid (CID 113444886) is 2-(3-cyano-2-nitro-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(3-cyano-2-nitro-N-propylanilino)acetic acid?
The canonical SMILES for 2-(3-cyano-2-nitro-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-2-nitro-N-propylanilino)acetic acid?
The InChIKey is UDSGFBOJXMMKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-6-14(8-11(16)17)10-5-3-4-9(7-13)12(10)15(18)19/h3-5H,2,6,8H2,1H3,(H,16,17).
What are the key properties of 2-(3-cyano-2-nitro-N-propylanilino)acetic acid?
2-(3-cyano-2-nitro-N-propylanilino)acetic acid has a molecular weight of 263.25 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-nitro-N-propylanilino)acetic acid is sourced from PubChem (CID 113444886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).