2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one

C10H12N2O — CID 59968537

IUPAC2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one
SMILES[N-]=[N+]=C1CC=C2CCCCC2C1=O
InChIInChI=1S/C10H12N2O/c11-12-9-6-5-7-3-1-2-4-8(7)10(9)13/h5,8H,1-4,6H2
InChIKeyXUTQGKSBPMTSMT-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.75
Rot. Bonds

About 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one

2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one (PubChem CID 59968537) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one
PubChem CID59968537
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one
SMILES[N-]=[N+]=C1CC=C2CCCCC2C1=O
InChIInChI=1S/C10H12N2O/c11-12-9-6-5-7-3-1-2-4-8(7)10(9)13/h5,8H,1-4,6H2
InChIKeyXUTQGKSBPMTSMT-UHFFFAOYSA-N
XLogP1.75
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.75
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 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one with MolForge

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Related Compounds

(5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one
CID 162414733
2-Diazo-3,8a-dihydronaphthalen-1-one
CID 20687709
5-Imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one
CID 57115373
8-Imino-1,3,5,8a-tetrahydronaphthalen-2-one
CID 91425909
(2E)-2-diazo-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
CID 145860242
4-hydrazinylidene-6,7,8,8a-tetrahydro-1H-naphthalen-2-one
CID 156776019
(4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
CID 10657230
3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 14593501
6-Diazo-3,5-dimethylcyclohex-2-en-1-one
CID 102090112
(4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 131871093

Frequently Asked Questions

What is the IUPAC name of 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one (CID 59968537) is 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one is [N-]=[N+]=C1CC=C2CCCCC2C1=O.
What is the InChIKey of 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one?
The InChIKey is XUTQGKSBPMTSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c11-12-9-6-5-7-3-1-2-4-8(7)10(9)13/h5,8H,1-4,6H2.
What are the key properties of 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one?
2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 59968537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).