(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one

C8H11NO — CID 94036979

IUPAC(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one
SMILESCN1C(=O)[C@@H]2CC=CC[C@H]21
InChIInChI=1S/C8H11NO/c1-9-7-5-3-2-4-6(7)8(9)10/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1
InChIKeyWIDKLMUZSPAVEX-RNFRBKRXSA-N
MW137.18 g/mol
LogP0.79
Rot. Bonds

About (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one

(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one (PubChem CID 94036979) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one.

Molecular Properties

Compound Name(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one
PubChem CID94036979
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one
SMILESCN1C(=O)[C@@H]2CC=CC[C@H]21
InChIInChI=1S/C8H11NO/c1-9-7-5-3-2-4-6(7)8(9)10/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1
InChIKeyWIDKLMUZSPAVEX-RNFRBKRXSA-N
XLogP0.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
(1R,2S,5S,6S)-3,7-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodecane-4,8-dione
CID 98162011
2,9-dimethyl-2,9-diazatricyclo[8.4.0.04,7]tetradecane-3,8-dione
CID 167951497
(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 135008390
(1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one
CID 124920538
2-(2-aminocyclopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 61351582
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
[(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate
CID 23244662
2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 154283995
2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104743765
2-ethenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14094558
3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane
CID 90971998

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one?
The IUPAC name of (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one (CID 94036979) is (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one.
What is the SMILES notation for (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one?
The canonical SMILES for (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one is CN1C(=O)[C@@H]2CC=CC[C@H]21.
What is the InChIKey of (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one?
The InChIKey is WIDKLMUZSPAVEX-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H11NO/c1-9-7-5-3-2-4-6(7)8(9)10/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one?
(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one has a molecular weight of 137.18 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one is sourced from PubChem (CID 94036979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).