(5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C10H12N2O — CID 125477031

IUPAC(5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)C1=[N+]=[N-]
InChIInChI=1S/C10H12N2O/c1-6(2)8-5-4-7(3)10(13)9(8)12-11/h4,8H,1,5H2,2-3H3/t8-/m0/s1
InChIKeyANZKBKVQJDGKJE-QMMMGPOBSA-N
MW176.22 g/mol
LogP1.77
Rot. Bonds1

About (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

(5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 125477031) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID125477031
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)C1=[N+]=[N-]
InChIInChI=1S/C10H12N2O/c1-6(2)8-5-4-7(3)10(13)9(8)12-11/h4,8H,1,5H2,2-3H3/t8-/m0/s1
InChIKeyANZKBKVQJDGKJE-QMMMGPOBSA-N
XLogP1.77
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.77
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'}

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Related Compounds

6-Diazo-3-methylcyclohex-2-en-1-one
CID 122387370
3,5-Dimethyl-1,4-benzoquinonimine
CID 129743105
6-Diazo-2-methyl-2-cyclohexen-1-one
CID 11535568
6-Diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 102189710
4-Diazo-3-methyl-4a,8a-dihydronaphthalen-1-one
CID 134986621
6-Diazo-5-methylcyclohex-2-en-1-one
CID 135085473
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
6-Diazo-4-methylcyclohex-2-en-1-one
CID 22892422
4,6-Diimino-3,5-dimethylcyclohex-2-en-1-one
CID 57207871
2,6,6-Trimethyl-4-[(3,5,5-trimethyl-4-oxocyclohex-2-en-1-ylidene)hydrazinylidene]cyclohex-2-en-1-one
CID 59958370
m-Diazoacetophenone
CID 137208588
4-Imino-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139898282

Frequently Asked Questions

What is the IUPAC name of (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 125477031) is (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)[C@@H]1CC=C(C)C(=O)C1=[N+]=[N-].
What is the InChIKey of (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is ANZKBKVQJDGKJE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O/c1-6(2)8-5-4-7(3)10(13)9(8)12-11/h4,8H,1,5H2,2-3H3/t8-/m0/s1.
What are the key properties of (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-diazo-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 125477031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).