3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid

C14H14N2O3 — CID 115165501

IUPAC3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid
SMILESCN(Cc1cc[nH]c1)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14N2O3/c1-16(9-10-5-6-15-8-10)13(17)11-3-2-4-12(7-11)14(18)19/h2-8,15H,9H2,1H3,(H,18,19)
InChIKeyJPVOPOWJORZJPL-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.99
Rot. Bonds4

About 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid

3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid (PubChem CID 115165501) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid
PubChem CID115165501
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid
SMILESCN(Cc1cc[nH]c1)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14N2O3/c1-16(9-10-5-6-15-8-10)13(17)11-3-2-4-12(7-11)14(18)19/h2-8,15H,9H2,1H3,(H,18,19)
InChIKeyJPVOPOWJORZJPL-UHFFFAOYSA-N
XLogP1.99
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64516965
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid
CID 115127624
3-[2-hydroxypropyl(methyl)carbamoyl]benzoic acid
CID 62338581
3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid
CID 43452633
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884
1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea
CID 115169243
3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid
CID 117043065
N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 43333102
1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181921
N-benzyl-N-methyl-3-(2-phenylethoxy)benzamide
CID 17134261
3-(dimethylamino)benzoic acid;1H-pyrrole
CID 174771753

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid (CID 115165501) is 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid is CN(Cc1cc[nH]c1)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid?
The InChIKey is JPVOPOWJORZJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-16(9-10-5-6-15-8-10)13(17)11-3-2-4-12(7-11)14(18)19/h2-8,15H,9H2,1H3,(H,18,19).
What are the key properties of 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid?
3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid is sourced from PubChem (CID 115165501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).