3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile

C16H14N2O2 — CID 53396548

IUPAC3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)C(=O)c2cccn2C)cc1
InChIInChI=1S/C16H14N2O2/c1-18-9-3-4-15(18)16(19)13(11-17)10-12-5-7-14(20-2)8-6-12/h3-10H,1-2H3
InChIKeyYGQZZOBUUUXSTC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile

3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile (PubChem CID 53396548) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
PubChem CID53396548
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)C(=O)c2cccn2C)cc1
InChIInChI=1S/C16H14N2O2/c1-18-9-3-4-15(18)16(19)13(11-17)10-12-5-7-14(20-2)8-6-12/h3-10H,1-2H3
InChIKeyYGQZZOBUUUXSTC-UHFFFAOYSA-N
XLogP2.82
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile
CID 53396546
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 54196567
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile (CID 53396548) is 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile is COc1ccc(C=C(C#N)C(=O)c2cccn2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
The InChIKey is YGQZZOBUUUXSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-18-9-3-4-15(18)16(19)13(11-17)10-12-5-7-14(20-2)8-6-12/h3-10H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile has a molecular weight of 266.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 53396548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).