1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C15H14N2O3 — CID 104847958

IUPAC1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cc(C#N)ccc1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C15H14N2O3/c1-9-6-12(15(18)19)10(2)17(9)13-5-4-11(8-16)7-14(13)20-3/h4-7H,1-3H3,(H,18,19)
InChIKeySIAJRTOBNPQHTE-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.67
Rot. Bonds3

About 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 104847958) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID104847958
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cc(C#N)ccc1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C15H14N2O3/c1-9-6-12(15(18)19)10(2)17(9)13-5-4-11(8-16)7-14(13)20-3/h4-7H,1-3H3,(H,18,19)
InChIKeySIAJRTOBNPQHTE-UHFFFAOYSA-N
XLogP2.67
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 82702738
1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 64920064
(4-cyanophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175377
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443
4-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 7757289
5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515777
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723
1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123641
4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 18231484
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 104847958) is 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is COc1cc(C#N)ccc1-n1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is SIAJRTOBNPQHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-9-6-12(15(18)19)10(2)17(9)13-5-4-11(8-16)7-14(13)20-3/h4-7H,1-3H3,(H,18,19).
What are the key properties of 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 104847958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).