2-(3-chloropropanoylamino)-5-ethylbenzoic acid

C12H14ClNO3 — CID 110465745

IUPAC2-(3-chloropropanoylamino)-5-ethylbenzoic acid
SMILESCCc1ccc(NC(=O)CCCl)c(C(=O)O)c1
InChIInChI=1S/C12H14ClNO3/c1-2-8-3-4-10(9(7-8)12(16)17)14-11(15)5-6-13/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyCMNVATXEKLDGHD-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.51
Rot. Bonds5

About 2-(3-chloropropanoylamino)-5-ethylbenzoic acid

2-(3-chloropropanoylamino)-5-ethylbenzoic acid (PubChem CID 110465745) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-(3-chloropropanoylamino)-5-ethylbenzoic acid.

Molecular Properties

Compound Name2-(3-chloropropanoylamino)-5-ethylbenzoic acid
PubChem CID110465745
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-(3-chloropropanoylamino)-5-ethylbenzoic acid
SMILESCCc1ccc(NC(=O)CCCl)c(C(=O)O)c1
InChIInChI=1S/C12H14ClNO3/c1-2-8-3-4-10(9(7-8)12(16)17)14-11(15)5-6-13/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyCMNVATXEKLDGHD-UHFFFAOYSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-chloropropanoylamino)-5-ethylbenzoic 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-ethyl-2-(3-methoxypropanoylamino)benzoic acid
CID 110480431
5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
N-(2-bromo-4-ethylphenyl)-4-chlorobutanamide
CID 53268191
2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
CID 110465813
5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 110462206
5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 110461098
3-chloro-N-[2-(3-chloropropanoylamino)-4-methylphenyl]propanamide
CID 3509027
N,N'-bis(2,4-diethylphenyl)propanediamide
CID 19008540
5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid
CID 70363049
5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
CID 141008038
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropanoylamino)-5-ethylbenzoic acid?
The IUPAC name of 2-(3-chloropropanoylamino)-5-ethylbenzoic acid (CID 110465745) is 2-(3-chloropropanoylamino)-5-ethylbenzoic acid.
What is the SMILES notation for 2-(3-chloropropanoylamino)-5-ethylbenzoic acid?
The canonical SMILES for 2-(3-chloropropanoylamino)-5-ethylbenzoic acid is CCc1ccc(NC(=O)CCCl)c(C(=O)O)c1.
What is the InChIKey of 2-(3-chloropropanoylamino)-5-ethylbenzoic acid?
The InChIKey is CMNVATXEKLDGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-8-3-4-10(9(7-8)12(16)17)14-11(15)5-6-13/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-chloropropanoylamino)-5-ethylbenzoic acid?
2-(3-chloropropanoylamino)-5-ethylbenzoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropanoylamino)-5-ethylbenzoic acid is sourced from PubChem (CID 110465745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).