4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile

C13H12N4O — CID 135418687

IUPAC4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile
SMILESCc1cc(C)n(/N=C/c2ccc[nH]2)c(=O)c1C#N
InChIInChI=1S/C13H12N4O/c1-9-6-10(2)17(13(18)12(9)7-14)16-8-11-4-3-5-15-11/h3-6,8,15H,1-2H3/b16-8+
InChIKeyJVEMFOKQZLBMQE-LZYBPNLTSA-N
MW240.27 g/mol
LogP1.55
Rot. Bonds2

About 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile

4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile (PubChem CID 135418687) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile
PubChem CID135418687
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile
SMILESCc1cc(C)n(/N=C/c2ccc[nH]2)c(=O)c1C#N
InChIInChI=1S/C13H12N4O/c1-9-6-10(2)17(13(18)12(9)7-14)16-8-11-4-3-5-15-11/h3-6,8,15H,1-2H3/b16-8+
InChIKeyJVEMFOKQZLBMQE-LZYBPNLTSA-N
XLogP1.55
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(1H-Pyrrol-2-ylmethylene)isonicotinohydrazide
CID 135444093
2-(piperidinocarbonyl)-3-(1H-pyrrol-2-yl)acrylonitrile
CID 5713426
(2Z)-3-amino-2-cyano-N-[2-(pyridin-2-yl)ethyl]but-2-enamide
CID 658344
2-Cyano-N-cyclopropyl-3-(1H-pyrrol-2-yl)-acrylamide
CID 5767302
(E)-2-cyano-N-(2-fluorophenyl)-3-(1H-pyrrol-2-yl)acrylamide
CID 24818453
(2E)-2-cyano-N-(2-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 24818450
(Z)-3-amino-2-cyano-N-(pyridin-2-ylmethyl)but-2-enamide
CID 658334
5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylene)-2,4-dihydro-3H-pyrazol-3-one
CID 135490403
Pyrrole, 2-((N-acetyl-N-ethylamino)methyl)-
CID 119986
2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 2800618
2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 2803259
(E)-2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 5712963

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile (CID 135418687) is 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile is Cc1cc(C)n(/N=C/c2ccc[nH]2)c(=O)c1C#N.
What is the InChIKey of 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile?
The InChIKey is JVEMFOKQZLBMQE-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H12N4O/c1-9-6-10(2)17(13(18)12(9)7-14)16-8-11-4-3-5-15-11/h3-6,8,15H,1-2H3/b16-8+.
What are the key properties of 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile?
4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile has a molecular weight of 240.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-1-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile is sourced from PubChem (CID 135418687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).