(1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one

C7H9NO — CID 131181459

IUPAC(1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one
SMILESCC1=NC[C@@H]2CC(=O)[C@H]12
InChIInChI=1S/C7H9NO/c1-4-7-5(3-8-4)2-6(7)9/h5,7H,2-3H2,1H3/t5-,7+/m0/s1
InChIKeyLKYFUVMWCDPBFW-CAHLUQPWSA-N
MW123.16 g/mol
LogP0.67
Rot. Bonds

About (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one

(1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one (PubChem CID 131181459) has the molecular formula C7H9NO and a molecular weight of 123.16 g/mol. Its IUPAC name is (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one.

Molecular Properties

Compound Name(1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one
PubChem CID131181459
Molecular FormulaC7H9NO
Molecular Weight123.16 g/mol
Exact Mass123.07
IUPAC Name(1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one
SMILESCC1=NC[C@@H]2CC(=O)[C@H]12
InChIInChI=1S/C7H9NO/c1-4-7-5(3-8-4)2-6(7)9/h5,7H,2-3H2,1H3/t5-,7+/m0/s1
InChIKeyLKYFUVMWCDPBFW-CAHLUQPWSA-N
XLogP0.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-4,5-dimethyl-3-azabicyclo[3.2.0]hept-3-en-6-one
CID 131021996
4,7-Dimethyl-2,3,4,6-tetrahydroazepin-5-one
CID 123638539
2,2-Dimethyl-3-azabicyclo[3.2.0]hept-3-en-6-one
CID 13600657
Ethanone, 1-(5-ethyl-3,4-dihydro-2H-pyrrol-3-YL)-(9CI)
CID 13802414
4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one
CID 14081806
4-Butyl-5-methyl-2,4-dihydropyrrol-3-one
CID 22215874
1-(3-Isopropyl-5-methyl-3,4-dihydro-2H-pyrrol-4-yl)ethanone
CID 121227543

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one?
The IUPAC name of (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one (CID 131181459) is (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one.
What is the SMILES notation for (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one?
The canonical SMILES for (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one is CC1=NC[C@@H]2CC(=O)[C@H]12.
What is the InChIKey of (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one?
The InChIKey is LKYFUVMWCDPBFW-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H9NO/c1-4-7-5(3-8-4)2-6(7)9/h5,7H,2-3H2,1H3/t5-,7+/m0/s1.
What are the key properties of (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one?
(1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one has a molecular weight of 123.16 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-methyl-3-azabicyclo[3.2.0]hept-3-en-6-one is sourced from PubChem (CID 131181459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).