(4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate

C14H15NO2 — CID 8894431

IUPAC(4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(COC(=O)c2cccn2C)cc1
InChIInChI=1S/C14H15NO2/c1-11-5-7-12(8-6-11)10-17-14(16)13-4-3-9-15(13)2/h3-9H,10H2,1-2H3
InChIKeyUERUXVLFOPBQJR-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.69
Rot. Bonds3

About (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate

(4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate (PubChem CID 8894431) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate
PubChem CID8894431
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(COC(=O)c2cccn2C)cc1
InChIInChI=1S/C14H15NO2/c1-11-5-7-12(8-6-11)10-17-14(16)13-4-3-9-15(13)2/h3-9H,10H2,1-2H3
InChIKeyUERUXVLFOPBQJR-UHFFFAOYSA-N
XLogP2.69
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate (CID 8894431) is (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate is Cc1ccc(COC(=O)c2cccn2C)cc1.
What is the InChIKey of (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is UERUXVLFOPBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-11-5-7-12(8-6-11)10-17-14(16)13-4-3-9-15(13)2/h3-9H,10H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate?
(4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 8894431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).