(4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C11H14N2O — CID 131871093

IUPAC(4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC[C@]12CCCCC1=CC(=O)C(=[N+]=[N-])C2
InChIInChI=1S/C11H14N2O/c1-11-5-3-2-4-8(11)6-10(14)9(7-11)13-12/h6H,2-5,7H2,1H3/t11-/m1/s1
InChIKeySCFOGTYUXACYCL-LLVKDONJSA-N
MW190.25 g/mol
LogP2.14
Rot. Bonds

About (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 131871093) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID131871093
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC[C@]12CCCCC1=CC(=O)C(=[N+]=[N-])C2
InChIInChI=1S/C11H14N2O/c1-11-5-3-2-4-8(11)6-10(14)9(7-11)13-12/h6H,2-5,7H2,1H3/t11-/m1/s1
InChIKeySCFOGTYUXACYCL-LLVKDONJSA-N
XLogP2.14
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.14
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

(1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one
CID 11522035
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
4-Diazospiro[4.5]dec-1-en-3-one
CID 153866358
(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
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-3,5,5-trimethylcyclohex-2-en-1-one
CID 101895981
6-Diazo-3,5-dimethylcyclohex-2-en-1-one
CID 102090112
3-(1-Diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one
CID 102362547
(1R,3Z,7Z,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one
CID 177457765

Frequently Asked Questions

What is the IUPAC name of (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 131871093) is (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C[C@]12CCCCC1=CC(=O)C(=[N+]=[N-])C2.
What is the InChIKey of (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is SCFOGTYUXACYCL-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14N2O/c1-11-5-3-2-4-8(11)6-10(14)9(7-11)13-12/h6H,2-5,7H2,1H3/t11-/m1/s1.
What are the key properties of (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 190.25 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-3-diazo-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 131871093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).