5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid

C13H14ClN3O2 — CID 107197117

IUPAC5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid
SMILESCCCc1nccn1-c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C13H14ClN3O2/c1-2-3-11-16-4-5-17(11)12-9(13(18)19)6-8(15)7-10(12)14/h4-7H,2-3,15H2,1H3,(H,18,19)
InChIKeyCDYKDJRVCXOHAH-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.76
Rot. Bonds4

About 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid

5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid (PubChem CID 107197117) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid
PubChem CID107197117
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid
SMILESCCCc1nccn1-c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C13H14ClN3O2/c1-2-3-11-16-4-5-17(11)12-9(13(18)19)6-8(15)7-10(12)14/h4-7H,2-3,15H2,1H3,(H,18,19)
InChIKeyCDYKDJRVCXOHAH-UHFFFAOYSA-N
XLogP2.76
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)benzoic acid
CID 107195778
1-[2-amino-5-(2-propylimidazol-1-yl)phenyl]ethanone
CID 104613159
methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 107195524
1-[3-fluoro-2-(2-propylimidazol-1-yl)phenyl]ethanone
CID 114058503
2-amino-5-(2-ethylimidazol-1-yl)benzoic acid
CID 54979963
N'-hydroxy-3-methyl-2-(2-propylimidazol-1-yl)benzenecarboximidamide
CID 107109573
5-amino-3-chloro-2-(4-chloropyrazol-1-yl)benzoic acid
CID 107197071
(E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 114858791
5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
CID 107196307
[4-chloro-2-(2-propylimidazol-1-yl)phenyl]methanol
CID 114845946
2-chloro-6-(2-ethylimidazol-1-yl)pyridine-4-carboxylic acid
CID 61402497
5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid
CID 107196634

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid (CID 107197117) is 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid is CCCc1nccn1-c1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid?
The InChIKey is CDYKDJRVCXOHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-3-11-16-4-5-17(11)12-9(13(18)19)6-8(15)7-10(12)14/h4-7H,2-3,15H2,1H3,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid?
5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid has a molecular weight of 279.73 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2-propylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 107197117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).