3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid

C13H10N2O3 — CID 42748058

IUPAC3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1cccc(-n2ccc(C#N)c2C(=O)O)c1
InChIInChI=1S/C13H10N2O3/c1-18-11-4-2-3-10(7-11)15-6-5-9(8-14)12(15)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyBIMMOCDVFQRHGL-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.06
Rot. Bonds3

About 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid

3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 42748058) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID42748058
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1cccc(-n2ccc(C#N)c2C(=O)O)c1
InChIInChI=1S/C13H10N2O3/c1-18-11-4-2-3-10(7-11)15-6-5-9(8-14)12(15)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyBIMMOCDVFQRHGL-UHFFFAOYSA-N
XLogP2.06
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-3-methylpyrrole-2-carboxylic acid
CID 82390675
1-(3-methoxyphenyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 82117384
2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile
CID 42748829
1-(3-methoxyphenyl)-6-methyl-4-oxopyridine-3-carbonitrile
CID 82420996
3-cyano-1-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 24715175
3-cyano-1-methylpyrrole-2-carboxylic acid
CID 45082028
3-cyano-N-cyclopropyl-1-(3-methylphenyl)pyrrole-2-carboxamide
CID 42748352
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 121216485
2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile
CID 42749062
1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 20888478
4-methoxy-1-(3-methoxyphenyl)pyrazole-5-carboxylic acid
CID 117232958

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid (CID 42748058) is 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid is COc1cccc(-n2ccc(C#N)c2C(=O)O)c1.
What is the InChIKey of 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is BIMMOCDVFQRHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-18-11-4-2-3-10(7-11)15-6-5-9(8-14)12(15)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid?
3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 42748058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).