1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine

C15H20N4O4 — CID 134868283

IUPAC1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine
SMILESCC1(C)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1C1CCCCC1
InChIInChI=1S/C15H20N4O4/c1-15(2)16(11-6-4-3-5-7-11)17(15)13-9-8-12(18(20)21)10-14(13)19(22)23/h8-11H,3-7H2,1-2H3
InChIKeyYLMJTKKWJPGPAQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.61
Rot. Bonds4

About 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine

1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine (PubChem CID 134868283) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine.

Molecular Properties

Compound Name1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine
PubChem CID134868283
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine
SMILESCC1(C)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1C1CCCCC1
InChIInChI=1S/C15H20N4O4/c1-15(2)16(11-6-4-3-5-7-11)17(15)13-9-8-12(18(20)21)10-14(13)19(22)23/h8-11H,3-7H2,1-2H3
InChIKeyYLMJTKKWJPGPAQ-UHFFFAOYSA-N
XLogP3.61
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 136585088
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
1-(2,4-dinitrophenyl)-2-methyl-2-phenylaziridine
CID 102373762

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine?
The IUPAC name of 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine (CID 134868283) is 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine.
What is the SMILES notation for 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine?
The canonical SMILES for 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine is CC1(C)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine?
The InChIKey is YLMJTKKWJPGPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-15(2)16(11-6-4-3-5-7-11)17(15)13-9-8-12(18(20)21)10-14(13)19(22)23/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine?
1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine has a molecular weight of 320.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine is sourced from PubChem (CID 134868283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).