1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile

C14H14N2O — CID 20888478

IUPAC1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCOc1cccc(-n2c(C)cc(C#N)c2C)c1
InChIInChI=1S/C14H14N2O/c1-10-7-12(9-15)11(2)16(10)13-5-4-6-14(8-13)17-3/h4-8H,1-3H3
InChIKeyUADCVXBLJZGWOP-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.97
Rot. Bonds2

About 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile

1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 20888478) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID20888478
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCOc1cccc(-n2c(C)cc(C#N)c2C)c1
InChIInChI=1S/C14H14N2O/c1-10-7-12(9-15)11(2)16(10)13-5-4-6-14(8-13)17-3/h4-8H,1-3H3
InChIKeyUADCVXBLJZGWOP-UHFFFAOYSA-N
XLogP2.97
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-6-methyl-4-oxopyridine-3-carbonitrile
CID 82420996
1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 39364428
1,2-bis(3-methoxyphenyl)-5-methylpyrrole
CID 91755634
3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 42748058
2-(3-methoxyphenyl)-3-methylbenzonitrile
CID 172915337
2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 28792674
5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133282150
2-amino-3-(3-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714790
2-(3-methoxyphenyl)pyrazole-3-carbonitrile
CID 105452002
1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
CID 55982368
3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3359721
(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
CID 98462414

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 20888478) is 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile is COc1cccc(-n2c(C)cc(C#N)c2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is UADCVXBLJZGWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-10-7-12(9-15)11(2)16(10)13-5-4-6-14(8-13)17-3/h4-8H,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile?
1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 20888478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).