(1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene

C11H12N2 — CID 51020607

IUPAC(1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene
SMILESc1ccc([C@]23CC[C@H](C2)N=N3)cc1
InChIInChI=1S/C11H12N2/c1-2-4-9(5-3-1)11-7-6-10(8-11)12-13-11/h1-5,10H,6-8H2/t10-,11+/m1/s1
InChIKeyGCORRSWBVUHVMN-MNOVXSKESA-N
MW172.23 g/mol
LogP2.90
Rot. Bonds1

About (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene

(1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene (PubChem CID 51020607) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene
PubChem CID51020607
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name(1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene
SMILESc1ccc([C@]23CC[C@H](C2)N=N3)cc1
InChIInChI=1S/C11H12N2/c1-2-4-9(5-3-1)11-7-6-10(8-11)12-13-11/h1-5,10H,6-8H2/t10-,11+/m1/s1
InChIKeyGCORRSWBVUHVMN-MNOVXSKESA-N
XLogP2.90
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene (CID 51020607) is (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene is c1ccc([C@]23CC[C@H](C2)N=N3)cc1.
What is the InChIKey of (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene?
The InChIKey is GCORRSWBVUHVMN-MNOVXSKESA-N. The full InChI is InChI=1S/C11H12N2/c1-2-4-9(5-3-1)11-7-6-10(8-11)12-13-11/h1-5,10H,6-8H2/t10-,11+/m1/s1.
What are the key properties of (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene?
(1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene has a molecular weight of 172.23 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 51020607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).