N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline

C16H20N4O4 — CID 3312139

IUPACN-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline
SMILESCC(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=CC1CCCCC1
InChIInChI=1S/C16H20N4O4/c1-12(9-13-5-3-2-4-6-13)11-17-18-15-8-7-14(19(21)22)10-16(15)20(23)24/h7-11,13,18H,2-6H2,1H3
InChIKeyBPJUENXPSOLKEJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.43
Rot. Bonds6

About N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline

N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline (PubChem CID 3312139) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline
PubChem CID3312139
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline
SMILESCC(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=CC1CCCCC1
InChIInChI=1S/C16H20N4O4/c1-12(9-13-5-3-2-4-6-13)11-17-18-15-8-7-14(19(21)22)10-16(15)20(23)24/h7-11,13,18H,2-6H2,1H3
InChIKeyBPJUENXPSOLKEJ-UHFFFAOYSA-N
XLogP4.43
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol
CID 135590960
N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline
CID 129439911
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline
CID 50854384
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
CID 92529730
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline (CID 3312139) is N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline is CC(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=CC1CCCCC1.
What is the InChIKey of N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline?
The InChIKey is BPJUENXPSOLKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-12(9-13-5-3-2-4-6-13)11-17-18-15-8-7-14(19(21)22)10-16(15)20(23)24/h7-11,13,18H,2-6H2,1H3.
What are the key properties of N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline?
N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline has a molecular weight of 332.36 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 3312139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).