(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene

C22H16N2O3 — CID 11898404

IUPAC(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
SMILESO=[N+]([O-])c1ccc(C2=NO[C@@H]3[C@H]2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H16N2O3/c25-24(26)18-13-11-15(12-14-18)20-19-21(27-23-20)22(19,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,19,21H/t19-,21+/m0/s1
InChIKeyOYSKUIOHXZPLOM-PZJWPPBQSA-N
MW356.38 g/mol
LogP4.31
Rot. Bonds4

About (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene

(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene (PubChem CID 11898404) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
PubChem CID11898404
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
SMILESO=[N+]([O-])c1ccc(C2=NO[C@@H]3[C@H]2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H16N2O3/c25-24(26)18-13-11-15(12-14-18)20-19-21(27-23-20)22(19,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,19,21H/t19-,21+/m0/s1
InChIKeyOYSKUIOHXZPLOM-PZJWPPBQSA-N
XLogP4.31
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.31
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'}

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Related Compounds

4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 4315247
6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 3427687
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
(4-nitrophenyl)-phenyldiazene
CID 17222
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine
CID 12648054
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
CID 10264737
(3aR,6aR)-5-(3-fluorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7214936
(3aR,6aR)-3-(4-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 26916823
benzene;iron;nitrobenzene
CID 174446919

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene (CID 11898404) is (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene is O=[N+]([O-])c1ccc(C2=NO[C@@H]3[C@H]2C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The InChIKey is OYSKUIOHXZPLOM-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H16N2O3/c25-24(26)18-13-11-15(12-14-18)20-19-21(27-23-20)22(19,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,19,21H/t19-,21+/m0/s1.
What are the key properties of (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene has a molecular weight of 356.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 11898404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).