2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

C18H17N3O2 — CID 27473

IUPAC2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCC1(C)N=C(c2ccccc2)C2C(c3ccc([N+](=O)[O-])cc3)N21
InChIInChI=1S/C18H17N3O2/c1-18(2)19-15(12-6-4-3-5-7-12)17-16(20(17)18)13-8-10-14(11-9-13)21(22)23/h3-11,16-17H,1-2H3
InChIKeyZURRJBURTJNBNL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.56
Rot. Bonds3

About 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 27473) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID27473
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCC1(C)N=C(c2ccccc2)C2C(c3ccc([N+](=O)[O-])cc3)N21
InChIInChI=1S/C18H17N3O2/c1-18(2)19-15(12-6-4-3-5-7-12)17-16(20(17)18)13-8-10-14(11-9-13)21(22)23/h3-11,16-17H,1-2H3
InChIKeyZURRJBURTJNBNL-UHFFFAOYSA-N
XLogP3.56
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349864
6-(4-Nitrophenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-3-ene
CID 2857436
(S)-2,2-Dimethyl-6-(4-nitro-phenyl)-4-phenyl-1,3-diaza-bicyclo[3.1.0]hex-3-ene
CID 11835119
(e)-N-(4-nitrobenzylidene)-1-benzylpiperidin-4-amine
CID 155521756
6-(4-Nitrophenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hexane-2,1'-cyclopentan]-3-ene
CID 3474332
(5S,6R)-6-(4-nitrophenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hex[3]ene-2,1'-cyclohexane]
CID 12005632
1-(aziridin-1-yl)-1-(4-nitrophenyl)-N-phenylmethanimine
CID 241923
(5S,6R)-6-(4-nitrophenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hex[3]ene-2,1'-cyclopentane]
CID 12005612
6-{4-Nitrophenyl}-2,2-dimethyl-4-(4-methylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 14399962
3-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(4-nitrophenyl)-, hydrochloride, hydrate (1:2:1)
CID 3068653
4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine
CID 3114090
3-Cyclohexyl-5-(4-nitrophenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium
CID 24180503

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 27473) is 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is CC1(C)N=C(c2ccccc2)C2C(c3ccc([N+](=O)[O-])cc3)N21.
What is the InChIKey of 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is ZURRJBURTJNBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-18(2)19-15(12-6-4-3-5-7-12)17-16(20(17)18)13-8-10-14(11-9-13)21(22)23/h3-11,16-17H,1-2H3.
What are the key properties of 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 307.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 27473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).