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

C12H17NO — CID 102070559

IUPAC(1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
SMILESCC1(C)CC(=O)[C@]2(C)C[C@@H](C#N)[C@@H]2C1
InChIInChI=1S/C12H17NO/c1-11(2)5-9-8(7-13)4-12(9,3)10(14)6-11/h8-9H,4-6H2,1-3H3/t8-,9-,12+/m0/s1
InChIKeyDHYZGWZZOIDXLL-HOTUBEGUSA-N
MW191.27 g/mol
LogP2.54
Rot. Bonds

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

(1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile (PubChem CID 102070559) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile.

Molecular Properties

Compound Name(1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
PubChem CID102070559
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
SMILESCC1(C)CC(=O)[C@]2(C)C[C@@H](C#N)[C@@H]2C1
InChIInChI=1S/C12H17NO/c1-11(2)5-9-8(7-13)4-12(9,3)10(14)6-11/h8-9H,4-6H2,1-3H3/t8-,9-,12+/m0/s1
InChIKeyDHYZGWZZOIDXLL-HOTUBEGUSA-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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Related Compounds

(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 101193344
(1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile
CID 177487888
3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile
CID 155478815
(1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 101193333
1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione
CID 12640427
(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile
CID 135004904
5,5-dimethyl-2-oxooxane-3-carbonitrile
CID 134893660
2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
CID 11030006
2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile
CID 130703398
(1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile
CID 58971065
(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
CID 10489766
(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate
CID 175544654

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile?
The IUPAC name of (1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile (CID 102070559) is (1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile.
What is the SMILES notation for (1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile?
The canonical SMILES for (1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile is CC1(C)CC(=O)[C@]2(C)C[C@@H](C#N)[C@@H]2C1.
What is the InChIKey of (1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile?
The InChIKey is DHYZGWZZOIDXLL-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H17NO/c1-11(2)5-9-8(7-13)4-12(9,3)10(14)6-11/h8-9H,4-6H2,1-3H3/t8-,9-,12+/m0/s1.
What are the key properties of (1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile?
(1R,6S,7R)-1,4,4-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,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile is sourced from PubChem (CID 102070559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).