N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline

C16H19N3O2 — CID 3112322

IUPACN-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline
SMILESC=C(C)C1CC=C(C)C(=NNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H19N3O2/c1-11(2)13-9-8-12(3)15(10-13)18-17-14-6-4-5-7-16(14)19(20)21/h4-8,13,17H,1,9-10H2,2-3H3
InChIKeyBLJLQRKYWHELPR-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.30
Rot. Bonds4

About N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline

N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline (PubChem CID 3112322) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline
PubChem CID3112322
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline
SMILESC=C(C)C1CC=C(C)C(=NNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H19N3O2/c1-11(2)13-9-8-12(3)15(10-13)18-17-14-6-4-5-7-16(14)19(20)21/h4-8,13,17H,1,9-10H2,2-3H3
InChIKeyBLJLQRKYWHELPR-UHFFFAOYSA-N
XLogP4.30
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline 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-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
CID 21159418
2-chloro-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 4208427
2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 25367751
2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
CID 5378283
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 5410881
2-(2-methylphenoxy)-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 4041514
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
N-[(4-tert-butylcyclohexylidene)amino]-2-nitroaniline
CID 3451639
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline
CID 9059192
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 4592414

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline?
The IUPAC name of N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline (CID 3112322) is N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline.
What is the SMILES notation for N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline?
The canonical SMILES for N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline is C=C(C)C1CC=C(C)C(=NNc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline?
The InChIKey is BLJLQRKYWHELPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11(2)13-9-8-12(3)15(10-13)18-17-14-6-4-5-7-16(14)19(20)21/h4-8,13,17H,1,9-10H2,2-3H3.
What are the key properties of N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline?
N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline has a molecular weight of 285.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline is sourced from PubChem (CID 3112322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).