2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile

C14H11N3O — CID 53396546

IUPAC2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile
SMILESCn1cccc1C(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C14H11N3O/c1-17-7-3-5-13(17)14(18)12(9-15)8-11-4-2-6-16-10-11/h2-8,10H,1H3
InChIKeyVFRLRFMKCXOLDX-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.21
Rot. Bonds3

About 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile

2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile (PubChem CID 53396546) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile
PubChem CID53396546
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile
SMILESCn1cccc1C(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C14H11N3O/c1-17-7-3-5-13(17)14(18)12(9-15)8-11-4-2-6-16-10-11/h2-8,10H,1H3
InChIKeyVFRLRFMKCXOLDX-UHFFFAOYSA-N
XLogP2.21
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.21
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

3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 53396548
(Z)-2-cyano-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 19183466
4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
CID 4987027
3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 54196567
(Z)-2-cyano-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 19183690
N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 5020774
N-(4-chlorophenyl)-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 4654702
(E)-2-cyano-N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 2688597
(E)-2-cyano-N-naphthalen-1-yl-3-pyridin-3-ylprop-2-enamide
CID 2688662
N-[(E)-1-cyano-2-pyridin-3-ylethenyl]benzamide
CID 5396287
2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide
CID 3424018
(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile
CID 21381916

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile (CID 53396546) is 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile is Cn1cccc1C(=O)C(C#N)=Cc1cccnc1.
What is the InChIKey of 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile?
The InChIKey is VFRLRFMKCXOLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c1-17-7-3-5-13(17)14(18)12(9-15)8-11-4-2-6-16-10-11/h2-8,10H,1H3.
What are the key properties of 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile?
2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile has a molecular weight of 237.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 53396546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).