methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate

C13H12ClNO2 — CID 66924907

IUPACmethyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2C)[nH]c1Cl
InChIInChI=1S/C13H12ClNO2/c1-8-5-3-4-6-9(8)11-7-10(12(14)15-11)13(16)17-2/h3-7,15H,1-2H3
InChIKeyZKBISDUQFWWMDH-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.43
Rot. Bonds2

About methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate

methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 66924907) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID66924907
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Namemethyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2C)[nH]c1Cl
InChIInChI=1S/C13H12ClNO2/c1-8-5-3-4-6-9(8)11-7-10(12(14)15-11)13(16)17-2/h3-7,15H,1-2H3
InChIKeyZKBISDUQFWWMDH-UHFFFAOYSA-N
XLogP3.43
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
CID 174705944
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate
CID 58232399
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913
ethane;methane;methyl 2-methylbenzoate
CID 168902289
2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
CID 23436218
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
methyl 2-chloro-4-[(2-methylbenzoyl)amino]benzoate
CID 142567433
methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
CID 154647076
dimethyl 2-(2-methylphenyl)furan-3,4-dicarboxylate
CID 141186952
methyl 5-chloro-2-hydroxy-3-methylbenzoate;methyl 2-hydroxy-3-methylbenzoate
CID 160734201

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate (CID 66924907) is methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccccc2C)[nH]c1Cl.
What is the InChIKey of methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ZKBISDUQFWWMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8-5-3-4-6-9(8)11-7-10(12(14)15-11)13(16)17-2/h3-7,15H,1-2H3.
What are the key properties of methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate?
methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 249.70 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 66924907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).