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

C19H19N3O2 — CID 14399962

IUPAC2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCc1ccc(C2=NC(C)(C)N3C2C3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O2/c1-12-4-6-13(7-5-12)16-18-17(21(18)19(2,3)20-16)14-8-10-15(11-9-14)22(23)24/h4-11,17-18H,1-3H3
InChIKeyYATCIHIUWARHCF-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.87
Rot. Bonds3

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

2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 14399962) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID14399962
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCc1ccc(C2=NC(C)(C)N3C2C3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O2/c1-12-4-6-13(7-5-12)16-18-17(21(18)19(2,3)20-16)14-8-10-15(11-9-14)22(23)24/h4-11,17-18H,1-3H3
InChIKeyYATCIHIUWARHCF-UHFFFAOYSA-N
XLogP3.87
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.87
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 2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of 2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 14399962) is 2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for 2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for 2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene is Cc1ccc(C2=NC(C)(C)N3C2C3c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is YATCIHIUWARHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12-4-6-13(7-5-12)16-18-17(21(18)19(2,3)20-16)14-8-10-15(11-9-14)22(23)24/h4-11,17-18H,1-3H3.
What are the key properties of 2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene?
2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 321.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methylphenyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 14399962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).