methyl 3-chlorobenzoate

C8H7ClO2 — CID 17946

IUPACmethyl 3-chlorobenzoate
SMILESCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKeyXRDRKVPNHIWTBX-UHFFFAOYSA-N
MW170.59 g/mol
LogP2.13
Rot. Bonds1

About methyl 3-chlorobenzoate

methyl 3-chlorobenzoate (PubChem CID 17946) has the molecular formula C8H7ClO2 and a molecular weight of 170.59 g/mol. Its IUPAC name is methyl 3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-chlorobenzoate
PubChem CID17946
Molecular FormulaC8H7ClO2
Molecular Weight170.59 g/mol
Exact Mass170.01
IUPAC Namemethyl 3-chlorobenzoate
SMILESCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKeyXRDRKVPNHIWTBX-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-chlorobenzoate 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

Methyl Benzoate
CID 7150
4-Chlorobenzoic Acid
CID 6318
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Propyl Benzoate
CID 16846
3-Chlorobenzoic Acid
CID 447
3-Hexenyl benzoate, (3Z)-
CID 5367706
m-Chloroperbenzoic acid
CID 70297
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
3,5-Dichlorobenzoic acid
CID 5811
Isobutyl Benzoate
CID 61048

Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorobenzoate?
The IUPAC name of methyl 3-chlorobenzoate (CID 17946) is methyl 3-chlorobenzoate.
What is the SMILES notation for methyl 3-chlorobenzoate?
The canonical SMILES for methyl 3-chlorobenzoate is COC(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-chlorobenzoate?
The InChIKey is XRDRKVPNHIWTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3.
What are the key properties of methyl 3-chlorobenzoate?
methyl 3-chlorobenzoate has a molecular weight of 170.59 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorobenzoate is sourced from PubChem (CID 17946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).