2-amino-3-(4-cyanoanilino)benzoic acid

C14H11N3O2 — CID 113332473

IUPAC2-amino-3-(4-cyanoanilino)benzoic acid
SMILESN#Cc1ccc(Nc2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C14H11N3O2/c15-8-9-4-6-10(7-5-9)17-12-3-1-2-11(13(12)16)14(18)19/h1-7,17H,16H2,(H,18,19)
InChIKeyMXBOOMCZHQVQJE-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.58
Rot. Bonds3

About 2-amino-3-(4-cyanoanilino)benzoic acid

2-amino-3-(4-cyanoanilino)benzoic acid (PubChem CID 113332473) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-amino-3-(4-cyanoanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-cyanoanilino)benzoic acid
PubChem CID113332473
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-amino-3-(4-cyanoanilino)benzoic acid
SMILESN#Cc1ccc(Nc2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C14H11N3O2/c15-8-9-4-6-10(7-5-9)17-12-3-1-2-11(13(12)16)14(18)19/h1-7,17H,16H2,(H,18,19)
InChIKeyMXBOOMCZHQVQJE-UHFFFAOYSA-N
XLogP2.58
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
CID 115545834
2-amino-3-(2-cyano-3-methylanilino)benzoic acid
CID 107800519
2-amino-3-(4-methylsulfanylanilino)benzoic acid
CID 113332415
4-(2-amino-3-iodoanilino)benzonitrile
CID 57195798
2-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16792146
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
2-amino-3-(3-carbamoylanilino)benzoic acid
CID 107809791
2-amino-3-(thiophen-3-ylamino)benzoic acid
CID 115546471
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
2-amino-3-(4-chloroanilino)benzamide
CID 113332450
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-cyanoanilino)benzoic acid?
The IUPAC name of 2-amino-3-(4-cyanoanilino)benzoic acid (CID 113332473) is 2-amino-3-(4-cyanoanilino)benzoic acid.
What is the SMILES notation for 2-amino-3-(4-cyanoanilino)benzoic acid?
The canonical SMILES for 2-amino-3-(4-cyanoanilino)benzoic acid is N#Cc1ccc(Nc2cccc(C(=O)O)c2N)cc1.
What is the InChIKey of 2-amino-3-(4-cyanoanilino)benzoic acid?
The InChIKey is MXBOOMCZHQVQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-8-9-4-6-10(7-5-9)17-12-3-1-2-11(13(12)16)14(18)19/h1-7,17H,16H2,(H,18,19).
What are the key properties of 2-amino-3-(4-cyanoanilino)benzoic acid?
2-amino-3-(4-cyanoanilino)benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-cyanoanilino)benzoic acid is sourced from PubChem (CID 113332473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).