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

C17H15N3O2 — CID 75539302

IUPAC(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESC[C@@H]1N=C(c2ccccc2)[C@@H]2C(c3ccc([N+](=O)[O-])cc3)N12
InChIInChI=1S/C17H15N3O2/c1-11-18-15(12-5-3-2-4-6-12)17-16(19(11)17)13-7-9-14(10-8-13)20(21)22/h2-11,16-17H,1H3/t11-,16?,17-,19?/m1/s1
InChIKeyISUZSEZPBMLKRZ-KEEVILIVSA-N
MW293.33 g/mol
LogP3.17
Rot. Bonds3

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

(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 75539302) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID75539302
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESC[C@@H]1N=C(c2ccccc2)[C@@H]2C(c3ccc([N+](=O)[O-])cc3)N12
InChIInChI=1S/C17H15N3O2/c1-11-18-15(12-5-3-2-4-6-12)17-16(19(11)17)13-7-9-14(10-8-13)20(21)22/h2-11,16-17H,1H3/t11-,16?,17-,19?/m1/s1
InChIKeyISUZSEZPBMLKRZ-KEEVILIVSA-N
XLogP3.17
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.17
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 (2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 75539302) is (2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is C[C@@H]1N=C(c2ccccc2)[C@@H]2C(c3ccc([N+](=O)[O-])cc3)N12.
What is the InChIKey of (2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is ISUZSEZPBMLKRZ-KEEVILIVSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-18-15(12-5-3-2-4-6-12)17-16(19(11)17)13-7-9-14(10-8-13)20(21)22/h2-11,16-17H,1H3/t11-,16?,17-,19?/m1/s1.
What are the key properties of (2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 293.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 75539302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).