(1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one

C8H11NO — CID 167003093

IUPAC(1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one
SMILESCC1=C(C)[C@H]2C[C@H]2C(=O)N1
InChIInChI=1S/C8H11NO/c1-4-5(2)9-8(10)7-3-6(4)7/h6-7H,3H2,1-2H3,(H,9,10)/t6-,7-/m1/s1
InChIKeyBBQDFESSEZHVBI-RNFRBKRXSA-N
MW137.18 g/mol
LogP1.05
Rot. Bonds

About (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one

(1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 167003093) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name(1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one
PubChem CID167003093
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one
SMILESCC1=C(C)[C@H]2C[C@H]2C(=O)N1
InChIInChI=1S/C8H11NO/c1-4-5(2)9-8(10)7-3-6(4)7/h6-7H,3H2,1-2H3,(H,9,10)/t6-,7-/m1/s1
InChIKeyBBQDFESSEZHVBI-RNFRBKRXSA-N
XLogP1.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one (CID 167003093) is (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one is CC1=C(C)[C@H]2C[C@H]2C(=O)N1.
What is the InChIKey of (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is BBQDFESSEZHVBI-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H11NO/c1-4-5(2)9-8(10)7-3-6(4)7/h6-7H,3H2,1-2H3,(H,9,10)/t6-,7-/m1/s1.
What are the key properties of (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one?
(1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 137.18 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-4,5-dimethyl-3-azabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 167003093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).