(1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one

C12H17NO2 — CID 101434688

IUPAC(1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one
SMILESCC1(C)CCC(=O)[C@H]2C[C@](C)(N=C=O)[C@@H]21
InChIInChI=1S/C12H17NO2/c1-11(2)5-4-9(15)8-6-12(3,10(8)11)13-7-14/h8,10H,4-6H2,1-3H3/t8-,10+,12+/m1/s1
InChIKeyIVZFKCYKYGHXRV-QRTLGDNMSA-N
MW207.27 g/mol
LogP2.11
Rot. Bonds1

About (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one

(1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one (PubChem CID 101434688) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one
PubChem CID101434688
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one
SMILESCC1(C)CCC(=O)[C@H]2C[C@](C)(N=C=O)[C@@H]21
InChIInChI=1S/C12H17NO2/c1-11(2)5-4-9(15)8-6-12(3,10(8)11)13-7-14/h8,10H,4-6H2,1-3H3/t8-,10+,12+/m1/s1
InChIKeyIVZFKCYKYGHXRV-QRTLGDNMSA-N
XLogP2.11
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
CID 131856739
(1R,5S)-5,6,6-trimethylbicyclo[3.1.1]heptan-2-one
CID 130754418
2,3,3-trimethylcyclopentan-1-one
CID 12842713
trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one
CID 131008363
(4aR,10aR)-4,4-dimethyl-9-phenyl-2,3,4a,9,10,10a-hexahydrophenanthren-1-one
CID 101243651
1-isocyanato-1,3-dimethylcyclobutane
CID 115011115
1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 175869934
(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one
CID 131095996
1,1-diisocyanato-2,2,4-trimethylcyclohexane
CID 87494925
6,6,10,10-tetramethyltricyclo[6.2.1.02,7]undecan-3-one
CID 11521404
4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one
CID 159762121
(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
CID 155116057

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one?
The IUPAC name of (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one (CID 101434688) is (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one?
The canonical SMILES for (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one is CC1(C)CCC(=O)[C@H]2C[C@](C)(N=C=O)[C@@H]21.
What is the InChIKey of (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one?
The InChIKey is IVZFKCYKYGHXRV-QRTLGDNMSA-N. The full InChI is InChI=1S/C12H17NO2/c1-11(2)5-4-9(15)8-6-12(3,10(8)11)13-7-14/h8,10H,4-6H2,1-3H3/t8-,10+,12+/m1/s1.
What are the key properties of (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one?
(1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one has a molecular weight of 207.27 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-7-isocyanato-5,5,7-trimethylbicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 101434688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).