(5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one

C9H10N2O — CID 162414733

IUPAC(5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one
SMILESCC1=CCC2C[C@@H]1C(=O)C2=[N+]=[N-]
InChIInChI=1S/C9H10N2O/c1-5-2-3-6-4-7(5)9(12)8(6)11-10/h2,6-7H,3-4H2,1H3/t6?,7-/m0/s1
InChIKeyMQOXSEQVKWFDGS-MLWJPKLSSA-N
MW162.19 g/mol
LogP1.21
Rot. Bonds

About (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one

(5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one (PubChem CID 162414733) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one.

Molecular Properties

Compound Name(5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one
PubChem CID162414733
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name(5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one
SMILESCC1=CCC2C[C@@H]1C(=O)C2=[N+]=[N-]
InChIInChI=1S/C9H10N2O/c1-5-2-3-6-4-7(5)9(12)8(6)11-10/h2,6-7H,3-4H2,1H3/t6?,7-/m0/s1
InChIKeyMQOXSEQVKWFDGS-MLWJPKLSSA-N
XLogP1.21
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one with MolForge

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Related Compounds

8-Diazonio-3,12,12-trimethylspiro[5.6]dodeca-2,7-dien-7-olate
CID 71320281
2-Diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one
CID 59968537
7-Diazobicyclo[3.2.1]oct-2-en-6-one
CID 122673524
(4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
CID 10657230
3-Diazo-1,8,8-trimethylbicyclo[3.2.1]oct-6-en-2-one
CID 21638039
3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one
CID 101080733
6-Diazo-3,5-dimethylcyclohex-2-en-1-one
CID 102090112
3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one
CID 135981781

Frequently Asked Questions

What is the IUPAC name of (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one?
The IUPAC name of (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one (CID 162414733) is (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one.
What is the SMILES notation for (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one?
The canonical SMILES for (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one is CC1=CCC2C[C@@H]1C(=O)C2=[N+]=[N-].
What is the InChIKey of (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one?
The InChIKey is MQOXSEQVKWFDGS-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H10N2O/c1-5-2-3-6-4-7(5)9(12)8(6)11-10/h2,6-7H,3-4H2,1H3/t6?,7-/m0/s1.
What are the key properties of (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one?
(5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one has a molecular weight of 162.19 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one is sourced from PubChem (CID 162414733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).