1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid

C13H12ClNO3 — CID 58832814

IUPAC1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)cn1Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H12ClNO3/c1-8-4-10(13(17)18)7-15(8)6-9-5-11(14)2-3-12(9)16/h2-5,7,16H,6H2,1H3,(H,17,18)
InChIKeyJTDUMIOJXSGNPV-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.90
Rot. Bonds3

About 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid

1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid (PubChem CID 58832814) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid
PubChem CID58832814
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)cn1Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H12ClNO3/c1-8-4-10(13(17)18)7-15(8)6-9-5-11(14)2-3-12(9)16/h2-5,7,16H,6H2,1H3,(H,17,18)
InChIKeyJTDUMIOJXSGNPV-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136
5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 114850265
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
CID 46840090
[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid
CID 123714049
1,3-bis[(5-chloro-2-hydroxyphenyl)methyl]imidazolidin-2-one
CID 23940858
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786
ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate
CID 58832815
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71536047
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 43321865
2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid
CID 79269154

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid (CID 58832814) is 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)cn1Cc1cc(Cl)ccc1O.
What is the InChIKey of 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid?
The InChIKey is JTDUMIOJXSGNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8-4-10(13(17)18)7-15(8)6-9-5-11(14)2-3-12(9)16/h2-5,7,16H,6H2,1H3,(H,17,18).
What are the key properties of 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid?
1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid has a molecular weight of 265.70 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 58832814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).