(4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one

C14H20N2O — CID 10657230

IUPAC(4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
SMILESCC1=CC[C@H](C(C)C)[C@H]2C(=O)C(=[N+]=[N-])CC[C@H]12
InChIInChI=1S/C14H20N2O/c1-8(2)10-5-4-9(3)11-6-7-12(16-15)14(17)13(10)11/h4,8,10-11,13H,5-7H2,1-3H3/t10-,11-,13-/m1/s1
InChIKeyXOCVUMKPFZTPFL-NQBHXWOUSA-N
MW232.33 g/mol
LogP2.87
Rot. Bonds1

About (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one

(4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one (PubChem CID 10657230) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
PubChem CID10657230
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
SMILESCC1=CC[C@H](C(C)C)[C@H]2C(=O)C(=[N+]=[N-])CC[C@H]12
InChIInChI=1S/C14H20N2O/c1-8(2)10-5-4-9(3)11-6-7-12(16-15)14(17)13(10)11/h4,8,10-11,13H,5-7H2,1-3H3/t10-,11-,13-/m1/s1
InChIKeyXOCVUMKPFZTPFL-NQBHXWOUSA-N
XLogP2.87
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.87
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

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(5S)-7-diazo-4-methylbicyclo[3.2.1]oct-3-en-6-one
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2-Diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one
CID 59968537
(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
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CID 11063847
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CID 14593501
3-Diazo-1,8,8-trimethylbicyclo[3.2.1]oct-6-en-2-one
CID 21638039
3-Diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one
CID 21638043
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(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 (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one (CID 10657230) is (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one is CC1=CC[C@H](C(C)C)[C@H]2C(=O)C(=[N+]=[N-])CC[C@H]12.
What is the InChIKey of (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one?
The InChIKey is XOCVUMKPFZTPFL-NQBHXWOUSA-N. The full InChI is InChI=1S/C14H20N2O/c1-8(2)10-5-4-9(3)11-6-7-12(16-15)14(17)13(10)11/h4,8,10-11,13H,5-7H2,1-3H3/t10-,11-,13-/m1/s1.
What are the key properties of (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one?
(4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one has a molecular weight of 232.33 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 10657230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).