5-azido-2-(4-chloroanilino)benzoic acid

C13H9ClN4O2 — CID 21438627

IUPAC5-azido-2-(4-chloroanilino)benzoic acid
SMILES[N-]=[N+]=Nc1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C13H9ClN4O2/c14-8-1-3-9(4-2-8)16-12-6-5-10(17-18-15)7-11(12)13(19)20/h1-7,16H,(H,19,20)
InChIKeyDLGNUBTWZBVOAJ-UHFFFAOYSA-N
MW288.69 g/mol
LogP4.72
Rot. Bonds4

About 5-azido-2-(4-chloroanilino)benzoic acid

5-azido-2-(4-chloroanilino)benzoic acid (PubChem CID 21438627) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 5-azido-2-(4-chloroanilino)benzoic acid.

Molecular Properties

Compound Name5-azido-2-(4-chloroanilino)benzoic acid
PubChem CID21438627
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name5-azido-2-(4-chloroanilino)benzoic acid
SMILES[N-]=[N+]=Nc1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C13H9ClN4O2/c14-8-1-3-9(4-2-8)16-12-6-5-10(17-18-15)7-11(12)13(19)20/h1-7,16H,(H,19,20)
InChIKeyDLGNUBTWZBVOAJ-UHFFFAOYSA-N
XLogP4.72
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-2-(4-chloroanilino)benzoic acid
CID 70686076
3-amino-5-azido-2-(4-chlorophenyl)benzoic acid
CID 163714336
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
5-azido-2-hydroxy-3-methylbenzoic acid
CID 138740982
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid
CID 107575496
2-[(6-bromo-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657259
2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
5-chloro-2-(3,5-dimethoxyanilino)benzoic acid
CID 63536953
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163
2-(2-bromoanilino)-5-chlorobenzoic acid
CID 55225473
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-(4-chloroanilino)benzoic acid?
The IUPAC name of 5-azido-2-(4-chloroanilino)benzoic acid (CID 21438627) is 5-azido-2-(4-chloroanilino)benzoic acid.
What is the SMILES notation for 5-azido-2-(4-chloroanilino)benzoic acid?
The canonical SMILES for 5-azido-2-(4-chloroanilino)benzoic acid is [N-]=[N+]=Nc1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-azido-2-(4-chloroanilino)benzoic acid?
The InChIKey is DLGNUBTWZBVOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-8-1-3-9(4-2-8)16-12-6-5-10(17-18-15)7-11(12)13(19)20/h1-7,16H,(H,19,20).
What are the key properties of 5-azido-2-(4-chloroanilino)benzoic acid?
5-azido-2-(4-chloroanilino)benzoic acid has a molecular weight of 288.69 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-(4-chloroanilino)benzoic acid is sourced from PubChem (CID 21438627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).