methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate

C15H15NO3 — CID 12897062

IUPACmethyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccc(C)cc2)n(C)c1
InChIInChI=1S/C15H15NO3/c1-10-4-6-11(7-5-10)14(17)13-8-12(9-16(13)2)15(18)19-3/h4-9H,1-3H3
InChIKeyCAMXJPGPRPRXPI-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.35
Rot. Bonds3

About methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate

methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate (PubChem CID 12897062) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate
PubChem CID12897062
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccc(C)cc2)n(C)c1
InChIInChI=1S/C15H15NO3/c1-10-4-6-11(7-5-10)14(17)13-8-12(9-16(13)2)15(18)19-3/h4-9H,1-3H3
InChIKeyCAMXJPGPRPRXPI-UHFFFAOYSA-N
XLogP2.35
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 171713576
methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate
CID 901960
methyl 3-(4-methylbenzoyl)indolizine-1-carboxylate
CID 51056212
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate (CID 12897062) is methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate is COC(=O)c1cc(C(=O)c2ccc(C)cc2)n(C)c1.
What is the InChIKey of methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate?
The InChIKey is CAMXJPGPRPRXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-4-6-11(7-5-10)14(17)13-8-12(9-16(13)2)15(18)19-3/h4-9H,1-3H3.
What are the key properties of methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate?
methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-(4-methylbenzoyl)pyrrole-3-carboxylate is sourced from PubChem (CID 12897062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).