2-(4-aminobut-1-enyl)-5-chlorobenzoic acid

C11H12ClNO2 — CID 170487176

IUPAC2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
SMILESNCCC=Cc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClNO2/c12-9-5-4-8(3-1-2-6-13)10(7-9)11(14)15/h1,3-5,7H,2,6,13H2,(H,14,15)
InChIKeyRGGWBSACBGZKPK-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.40
Rot. Bonds4

About 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid

2-(4-aminobut-1-enyl)-5-chlorobenzoic acid (PubChem CID 170487176) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
PubChem CID170487176
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
SMILESNCCC=Cc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClNO2/c12-9-5-4-8(3-1-2-6-13)10(7-9)11(14)15/h1,3-5,7H,2,6,13H2,(H,14,15)
InChIKeyRGGWBSACBGZKPK-UHFFFAOYSA-N
XLogP2.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4-aminobut-1-enyl)-5-chlorobenzoic 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

5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499387
2-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487997
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
CID 170485519
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
2-(4-aminobut-1-enyl)-4-chloroaniline
CID 170486646
5-amino-2-(3-aminoprop-1-enyl)benzoic acid
CID 169463944
1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone
CID 170487221
1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone
CID 170487216
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid?
The IUPAC name of 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid (CID 170487176) is 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid.
What is the SMILES notation for 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid?
The canonical SMILES for 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid is NCCC=Cc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid?
The InChIKey is RGGWBSACBGZKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-9-5-4-8(3-1-2-6-13)10(7-9)11(14)15/h1,3-5,7H,2,6,13H2,(H,14,15).
What are the key properties of 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid?
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid has a molecular weight of 225.68 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobut-1-enyl)-5-chlorobenzoic acid is sourced from PubChem (CID 170487176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).