methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate

C14H13NO3 — CID 171483270

IUPACmethyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C(=O)c1ccccc1C
InChIInChI=1S/C14H13NO3/c1-10-6-3-4-7-11(10)13(16)15-9-5-8-12(15)14(17)18-2/h3-9H,1-2H3
InChIKeyKTEWNBHLJDIWLK-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.27
Rot. Bonds2

About methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate

methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate (PubChem CID 171483270) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate
PubChem CID171483270
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C(=O)c1ccccc1C
InChIInChI=1S/C14H13NO3/c1-10-6-3-4-7-11(10)13(16)15-9-5-8-12(15)14(17)18-2/h3-9H,1-2H3
InChIKeyKTEWNBHLJDIWLK-UHFFFAOYSA-N
XLogP2.27
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-fluorobenzoyl)pyrrole-2-carboxylate
CID 171483297
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate
CID 141168327
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(3-methylindol-1-yl)-(2-methylphenyl)methanone
CID 101389123
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
methyl 1-(2-hydroxyethyl)pyrrole-2-carboxylate
CID 83827100

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate (CID 171483270) is methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate is COC(=O)c1cccn1C(=O)c1ccccc1C.
What is the InChIKey of methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate?
The InChIKey is KTEWNBHLJDIWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-6-3-4-7-11(10)13(16)15-9-5-8-12(15)14(17)18-2/h3-9H,1-2H3.
What are the key properties of methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate?
methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 171483270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).