5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one

C9H12N2O — CID 173255778

IUPAC5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one
SMILES[N-]=[N+]=C1CCC2CCCC2C1=O
InChIInChI=1S/C9H12N2O/c10-11-8-5-4-6-2-1-3-7(6)9(8)12/h6-7H,1-5H2
InChIKeyMBASJHFGYSWLPK-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.44
Rot. Bonds

About 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one

5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one (PubChem CID 173255778) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one
PubChem CID173255778
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one
SMILES[N-]=[N+]=C1CCC2CCCC2C1=O
InChIInChI=1S/C9H12N2O/c10-11-8-5-4-6-2-1-3-7(6)9(8)12/h6-7H,1-5H2
InChIKeyMBASJHFGYSWLPK-UHFFFAOYSA-N
XLogP1.44
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.44
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 14817759
5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene
CID 154029645
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
CID 95907328
(3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 10964857
(3R,8S)-tricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one
CID 169445455
(1S,5S)-bicyclo[3.2.0]heptan-6-one;(1R,5R)-bicyclo[3.2.0]heptan-6-one
CID 161069334
(1R,8S,15S)-12-azatricyclo[6.6.1.04,15]pentadecan-11-one
CID 146300108
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione
CID 131024388
bicyclo[3.2.0]heptan-2-one
CID 543759

Frequently Asked Questions

What is the IUPAC name of 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one?
The IUPAC name of 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one (CID 173255778) is 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one.
What is the SMILES notation for 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one?
The canonical SMILES for 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one is [N-]=[N+]=C1CCC2CCCC2C1=O.
What is the InChIKey of 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one?
The InChIKey is MBASJHFGYSWLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-11-8-5-4-6-2-1-3-7(6)9(8)12/h6-7H,1-5H2.
What are the key properties of 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one?
5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one has a molecular weight of 164.21 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-one is sourced from PubChem (CID 173255778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).