6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene

C17H14N2O3 — CID 3427687

IUPAC6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
SMILESCC1(c2ccccc2)C2ON=C(c3ccc([N+](=O)[O-])cc3)C21
InChIInChI=1S/C17H14N2O3/c1-17(12-5-3-2-4-6-12)14-15(18-22-16(14)17)11-7-9-13(10-8-11)19(20)21/h2-10,14,16H,1H3
InChIKeyNNEFSNCOOGBWSC-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.29
Rot. Bonds3

About 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene

6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene (PubChem CID 3427687) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
PubChem CID3427687
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
SMILESCC1(c2ccccc2)C2ON=C(c3ccc([N+](=O)[O-])cc3)C21
InChIInChI=1S/C17H14N2O3/c1-17(12-5-3-2-4-6-12)14-15(18-22-16(14)17)11-7-9-13(10-8-11)19(20)21/h2-10,14,16H,1H3
InChIKeyNNEFSNCOOGBWSC-UHFFFAOYSA-N
XLogP3.29
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.29
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'}

Analyze 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene 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

4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 4315247
(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 11898404
1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
CID 10264737
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
(1S,2R,6S,7S,8S,12S)-5-(4-nitrophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898717
(4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]
CID 139040622
(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 7073343
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
5-(2-methyl-4-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3852100
(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole
CID 7348293
(4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 10620179
4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine
CID 12648054

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The IUPAC name of 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene (CID 3427687) is 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene is CC1(c2ccccc2)C2ON=C(c3ccc([N+](=O)[O-])cc3)C21.
What is the InChIKey of 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The InChIKey is NNEFSNCOOGBWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-17(12-5-3-2-4-6-12)14-15(18-22-16(14)17)11-7-9-13(10-8-11)19(20)21/h2-10,14,16H,1H3.
What are the key properties of 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene has a molecular weight of 294.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 3427687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).