methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate

C14H14ClNO2 — CID 2526756

IUPACmethyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C
InChIInChI=1S/C14H14ClNO2/c1-9-13(14(17)18-2)11(8-16-9)7-10-5-3-4-6-12(10)15/h3-6,8,16H,7H2,1-2H3
InChIKeyNOLPTONUAGEQJO-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.35
Rot. Bonds3

About methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate

methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 2526756) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID2526756
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Namemethyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C
InChIInChI=1S/C14H14ClNO2/c1-9-13(14(17)18-2)11(8-16-9)7-10-5-3-4-6-12(10)15/h3-6,8,16H,7H2,1-2H3
InChIKeyNOLPTONUAGEQJO-UHFFFAOYSA-N
XLogP3.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 2526756) is methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C.
What is the InChIKey of methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is NOLPTONUAGEQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-9-13(14(17)18-2)11(8-16-9)7-10-5-3-4-6-12(10)15/h3-6,8,16H,7H2,1-2H3.
What are the key properties of methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate?
methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 263.72 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2526756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).