(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile

C12H17NO — CID 101193344

IUPAC(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
SMILESCC1(C)CC(=O)[C@@H]2CC(C)(C#N)[C@H]2C1
InChIInChI=1S/C12H17NO/c1-11(2)5-9-8(10(14)6-11)4-12(9,3)7-13/h8-9H,4-6H2,1-3H3/t8-,9+,12?/m1/s1
InChIKeyKJVCELWQOBWSHZ-RLBMWQAVSA-N
MW191.27 g/mol
LogP2.54
Rot. Bonds

About (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile

(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile (PubChem CID 101193344) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile.

Molecular Properties

Compound Name(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
PubChem CID101193344
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
SMILESCC1(C)CC(=O)[C@@H]2CC(C)(C#N)[C@H]2C1
InChIInChI=1S/C12H17NO/c1-11(2)5-9-8(10(14)6-11)4-12(9,3)7-13/h8-9H,4-6H2,1-3H3/t8-,9+,12?/m1/s1
InChIKeyKJVCELWQOBWSHZ-RLBMWQAVSA-N
XLogP2.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile?
The IUPAC name of (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile (CID 101193344) is (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile.
What is the SMILES notation for (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile?
The canonical SMILES for (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile is CC1(C)CC(=O)[C@@H]2CC(C)(C#N)[C@H]2C1.
What is the InChIKey of (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile?
The InChIKey is KJVCELWQOBWSHZ-RLBMWQAVSA-N. The full InChI is InChI=1S/C12H17NO/c1-11(2)5-9-8(10(14)6-11)4-12(9,3)7-13/h8-9H,4-6H2,1-3H3/t8-,9+,12?/m1/s1.
What are the key properties of (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile?
(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile is sourced from PubChem (CID 101193344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).