3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile

C16H19N5O4 — CID 6526458

IUPAC3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile
SMILESCC1CCCC(CCC#N)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-11-4-2-5-12(6-3-9-17)16(11)19-18-14-8-7-13(20(22)23)10-15(14)21(24)25/h7-8,10-12,18H,2-6H2,1H3/b19-16-
InChIKeyNPFNXRULYWTWIR-MNDPQUGUSA-N
MW345.36 g/mol
LogP4.01
Rot. Bonds6

About 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile

3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile (PubChem CID 6526458) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile
PubChem CID6526458
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile
SMILESCC1CCCC(CCC#N)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-11-4-2-5-12(6-3-9-17)16(11)19-18-14-8-7-13(20(22)23)10-15(14)21(24)25/h7-8,10-12,18H,2-6H2,1H3/b19-16-
InChIKeyNPFNXRULYWTWIR-MNDPQUGUSA-N
XLogP4.01
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile 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

3-[(1S,3S)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile
CID 7103290
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 124772229
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078082
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078080
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline
CID 9077133
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile?
The IUPAC name of 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile (CID 6526458) is 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile.
What is the SMILES notation for 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile?
The canonical SMILES for 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile is CC1CCCC(CCC#N)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile?
The InChIKey is NPFNXRULYWTWIR-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-11-4-2-5-12(6-3-9-17)16(11)19-18-14-8-7-13(20(22)23)10-15(14)21(24)25/h7-8,10-12,18H,2-6H2,1H3/b19-16-.
What are the key properties of 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile?
3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile has a molecular weight of 345.36 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile is sourced from PubChem (CID 6526458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).