(5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

C18H17N3O2 — CID 11835119

IUPAC(5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCC1(C)N=C(c2ccccc2)[C@@H]2C(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/t16?,17-,20?/m1/s1
InChIKeyZURRJBURTJNBNL-OHTSDLOESA-N
MW307.35 g/mol
LogP3.56
Rot. Bonds3

About (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

(5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 11835119) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID11835119
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCC1(C)N=C(c2ccccc2)[C@@H]2C(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/t16?,17-,20?/m1/s1
InChIKeyZURRJBURTJNBNL-OHTSDLOESA-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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Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 11835119) is (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is CC1(C)N=C(c2ccccc2)[C@@H]2C(c3ccc([N+](=O)[O-])cc3)N21.
What is the InChIKey of (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is ZURRJBURTJNBNL-OHTSDLOESA-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/t16?,17-,20?/m1/s1.
What are the key properties of (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(5S)-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 (5S)-2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 11835119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).