1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid

C14H12N2O3 — CID 106792206

IUPAC1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
SMILESCOc1cc(Cn2cccc2C(=O)O)ccc1C#N
InChIInChI=1S/C14H12N2O3/c1-19-13-7-10(4-5-11(13)8-15)9-16-6-2-3-12(16)14(17)18/h2-7H,9H2,1H3,(H,17,18)
InChIKeyZJHLROVVGXIQSZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.11
Rot. Bonds4

About 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid

1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 106792206) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID106792206
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
SMILESCOc1cc(Cn2cccc2C(=O)O)ccc1C#N
InChIInChI=1S/C14H12N2O3/c1-19-13-7-10(4-5-11(13)8-15)9-16-6-2-3-12(16)14(17)18/h2-7H,9H2,1H3,(H,17,18)
InChIKeyZJHLROVVGXIQSZ-UHFFFAOYSA-N
XLogP2.11
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 106787924
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
2-methoxy-4-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 106788433
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile
CID 106794334
4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid
CID 106792559
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387
2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 106792610

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid (CID 106792206) is 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid is COc1cc(Cn2cccc2C(=O)O)ccc1C#N.
What is the InChIKey of 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is ZJHLROVVGXIQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-19-13-7-10(4-5-11(13)8-15)9-16-6-2-3-12(16)14(17)18/h2-7H,9H2,1H3,(H,17,18).
What are the key properties of 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid?
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 106792206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).