(1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one

C13H16N2O — CID 11063847

IUPAC(1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one
SMILESC=CC[C@@]1(C)[C@@H]2C=C[C@@]1(C)C(=O)C(=[N+]=[N-])C2
InChIInChI=1S/C13H16N2O/c1-4-6-12(2)9-5-7-13(12,3)11(16)10(8-9)15-14/h4-5,7,9H,1,6,8H2,2-3H3/t9-,12+,13+/m1/s1
InChIKeyHUEMIUDWTAYTQB-ICCXJUOJSA-N
MW216.28 g/mol
LogP2.40
Rot. Bonds2

About (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one

(1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one (PubChem CID 11063847) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one
PubChem CID11063847
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one
SMILESC=CC[C@@]1(C)[C@@H]2C=C[C@@]1(C)C(=O)C(=[N+]=[N-])C2
InChIInChI=1S/C13H16N2O/c1-4-6-12(2)9-5-7-13(12,3)11(16)10(8-9)15-14/h4-5,7,9H,1,6,8H2,2-3H3/t9-,12+,13+/m1/s1
InChIKeyHUEMIUDWTAYTQB-ICCXJUOJSA-N
XLogP2.40
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.40
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

(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
(1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 135081533
(4aS,8R,8aR)-2-diazo-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
CID 10657230
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
Imino-(3,12,12-trimethyl-7-oxospiro[5.6]dodec-3-en-8-ylidene)azanium
CID 23253812
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
(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 (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one (CID 11063847) is (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one is C=CC[C@@]1(C)[C@@H]2C=C[C@@]1(C)C(=O)C(=[N+]=[N-])C2.
What is the InChIKey of (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is HUEMIUDWTAYTQB-ICCXJUOJSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-6-12(2)9-5-7-13(12,3)11(16)10(8-9)15-14/h4-5,7,9H,1,6,8H2,2-3H3/t9-,12+,13+/m1/s1.
What are the key properties of (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one?
(1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S)-3-diazo-1,8-dimethyl-8-prop-2-enylbicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 11063847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).