2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline

C15H19N3O2 — CID 4592414

IUPAC2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
SMILESCC1=CC(=NNc2ccccc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C15H19N3O2/c1-11-8-12(10-15(2,3)9-11)16-17-13-6-4-5-7-14(13)18(19)20/h4-8,17H,9-10H2,1-3H3
InChIKeyNQSCBKIUPMTLEE-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.13
Rot. Bonds3

About 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline

2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline (PubChem CID 4592414) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline.

Molecular Properties

Compound Name2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
PubChem CID4592414
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
SMILESCC1=CC(=NNc2ccccc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C15H19N3O2/c1-11-8-12(10-15(2,3)9-11)16-17-13-6-4-5-7-14(13)18(19)20/h4-8,17H,9-10H2,1-3H3
InChIKeyNQSCBKIUPMTLEE-UHFFFAOYSA-N
XLogP4.13
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904
4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 3672459
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
N-[(4-tert-butylcyclohexylidene)amino]-2-nitroaniline
CID 3451639
(3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one
CID 135822555
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835300
N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline
CID 3112322
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline
CID 9059192
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline?
The IUPAC name of 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline (CID 4592414) is 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline.
What is the SMILES notation for 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline?
The canonical SMILES for 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline is CC1=CC(=NNc2ccccc2[N+](=O)[O-])CC(C)(C)C1.
What is the InChIKey of 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline?
The InChIKey is NQSCBKIUPMTLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-8-12(10-15(2,3)9-11)16-17-13-6-4-5-7-14(13)18(19)20/h4-8,17H,9-10H2,1-3H3.
What are the key properties of 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline?
2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline has a molecular weight of 273.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline is sourced from PubChem (CID 4592414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).