4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid

C13H12ClNO3 — CID 12783812

IUPAC4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C(O)c2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H12ClNO3/c1-15-7-9(6-11(15)13(17)18)12(16)8-3-2-4-10(14)5-8/h2-7,12,16H,1H3,(H,17,18)
InChIKeyWNPBDLMHNXEKJT-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.46
Rot. Bonds3

About 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid

4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 12783812) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID12783812
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C(O)c2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H12ClNO3/c1-15-7-9(6-11(15)13(17)18)12(16)8-3-2-4-10(14)5-8/h2-7,12,16H,1H3,(H,17,18)
InChIKeyWNPBDLMHNXEKJT-UHFFFAOYSA-N
XLogP2.46
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 171366588
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CID 63895368
(3-chlorophenyl)-(3-methyltriazol-4-yl)methanol
CID 114684801
1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 82175281
3-(3-chlorophenyl)butan-2-ol
CID 66437186
(3-chlorophenyl)-(4-iodophenyl)methanol
CID 114982492
(3-chlorophenyl)-(3,5-difluorophenyl)methanol
CID 2757448
(3-chlorophenyl)methanediol
CID 20679602
(2R)-2-(3-chlorophenyl)-2-hydroxyacetaldehyde
CID 140582980
N-(2-amino-2-phenylethyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 55177350
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid (CID 12783812) is 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(C(O)c2cccc(Cl)c2)cc1C(=O)O.
What is the InChIKey of 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is WNPBDLMHNXEKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-15-7-9(6-11(15)13(17)18)12(16)8-3-2-4-10(14)5-8/h2-7,12,16H,1H3,(H,17,18).
What are the key properties of 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid?
4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 265.70 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 12783812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).