1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid

C14H14N2O3 — CID 114189487

IUPAC1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)ccn1Cc1ccccc1C(N)=O
InChIInChI=1S/C14H14N2O3/c1-9-11(14(18)19)6-7-16(9)8-10-4-2-3-5-12(10)13(15)17/h2-7H,8H2,1H3,(H2,15,17)(H,18,19)
InChIKeyMOGBSVFLLGRBKZ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.64
Rot. Bonds4

About 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid

1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 114189487) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
PubChem CID114189487
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)ccn1Cc1ccccc1C(N)=O
InChIInChI=1S/C14H14N2O3/c1-9-11(14(18)19)6-7-16(9)8-10-4-2-3-5-12(10)13(15)17/h2-7H,8H2,1H3,(H2,15,17)(H,18,19)
InChIKeyMOGBSVFLLGRBKZ-UHFFFAOYSA-N
XLogP1.64
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid (CID 114189487) is 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)ccn1Cc1ccccc1C(N)=O.
What is the InChIKey of 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
The InChIKey is MOGBSVFLLGRBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-11(14(18)19)6-7-16(9)8-10-4-2-3-5-12(10)13(15)17/h2-7H,8H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-carbamoylphenyl)methyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 114189487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).