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

C14H10ClN3O2 — CID 107809752

IUPAC3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
SMILESN#Cc1ccc(Nc2ccc(C(=O)O)cc2N)c(Cl)c1
InChIInChI=1S/C14H10ClN3O2/c15-10-5-8(7-16)1-3-12(10)18-13-4-2-9(14(19)20)6-11(13)17/h1-6,18H,17H2,(H,19,20)
InChIKeyCJVPJISFMXOMJU-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.24
Rot. Bonds3

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

3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid (PubChem CID 107809752) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
PubChem CID107809752
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
SMILESN#Cc1ccc(Nc2ccc(C(=O)O)cc2N)c(Cl)c1
InChIInChI=1S/C14H10ClN3O2/c15-10-5-8(7-16)1-3-12(10)18-13-4-2-9(14(19)20)6-11(13)17/h1-6,18H,17H2,(H,19,20)
InChIKeyCJVPJISFMXOMJU-UHFFFAOYSA-N
XLogP3.24
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.24
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

4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975
3-amino-4-(2,5-dichloroanilino)benzoic acid
CID 54888772
5-amino-2-(2-chloro-4-cyanoanilino)benzamide
CID 107809740
3-amino-4-(2-bromo-4-cyanoanilino)benzamide
CID 107787268
2-amino-5-(2-chloro-4-cyanoanilino)-4-fluorobenzamide
CID 107809746
3-amino-4-(2,4-dichloroanilino)-N-methylbenzamide
CID 82988433
4-chloro-N-(2-chloro-4-cyanophenyl)benzamide
CID 103799745
3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
CID 107615647
5-amino-2-(2-chloro-4-cyanoanilino)benzenesulfonamide
CID 107807019
4-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808817
5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 114003637
6-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808831

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid?
The IUPAC name of 3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid (CID 107809752) is 3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid?
The canonical SMILES for 3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid is N#Cc1ccc(Nc2ccc(C(=O)O)cc2N)c(Cl)c1.
What is the InChIKey of 3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid?
The InChIKey is CJVPJISFMXOMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-10-5-8(7-16)1-3-12(10)18-13-4-2-9(14(19)20)6-11(13)17/h1-6,18H,17H2,(H,19,20).
What are the key properties of 3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid?
3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid has a molecular weight of 287.71 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid is sourced from PubChem (CID 107809752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).