1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid

C13H9ClN2O2 — CID 160734232

IUPAC1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid
SMILESN#Cc1cc(C(=O)O)n(Cc2ccccc2Cl)c1
InChIInChI=1S/C13H9ClN2O2/c14-11-4-2-1-3-10(11)8-16-7-9(6-15)5-12(16)13(17)18/h1-5,7H,8H2,(H,17,18)
InChIKeyRUSVHRVBCBLZSL-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.76
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid

1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid (PubChem CID 160734232) has the molecular formula C13H9ClN2O2 and a molecular weight of 260.68 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid
PubChem CID160734232
Molecular FormulaC13H9ClN2O2
Molecular Weight260.68 g/mol
Exact Mass260.04
IUPAC Name1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid
SMILESN#Cc1cc(C(=O)O)n(Cc2ccccc2Cl)c1
InChIInChI=1S/C13H9ClN2O2/c14-11-4-2-1-3-10(11)8-16-7-9(6-15)5-12(16)13(17)18/h1-5,7H,8H2,(H,17,18)
InChIKeyRUSVHRVBCBLZSL-UHFFFAOYSA-N
XLogP2.76
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid
CID 13152821
1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
CID 141148579
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
CID 2988840
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
4-bromo-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604143
1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 107118631
4-[(2-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
CID 39733814
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 18680874
4-cyano-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrole-2-carboxamide
CID 131912405

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid (CID 160734232) is 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid is N#Cc1cc(C(=O)O)n(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid?
The InChIKey is RUSVHRVBCBLZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2/c14-11-4-2-1-3-10(11)8-16-7-9(6-15)5-12(16)13(17)18/h1-5,7H,8H2,(H,17,18).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid?
1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid has a molecular weight of 260.68 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid is sourced from PubChem (CID 160734232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).