(1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile

C10H11NO — CID 130914735

IUPAC(1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile
SMILESCC1(C)[C@@H]2C=C(C#N)C(=O)[C@H]1C2
InChIInChI=1S/C10H11NO/c1-10(2)7-3-6(5-11)9(12)8(10)4-7/h3,7-8H,4H2,1-2H3/t7-,8-/m1/s1
InChIKeyUUYBQNUGLHEBEQ-HTQZYQBOSA-N
MW161.20 g/mol
LogP1.68
Rot. Bonds

About (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile

(1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile (PubChem CID 130914735) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile
PubChem CID130914735
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile
SMILESCC1(C)[C@@H]2C=C(C#N)C(=O)[C@H]1C2
InChIInChI=1S/C10H11NO/c1-10(2)7-3-6(5-11)9(12)8(10)4-7/h3,7-8H,4H2,1-2H3/t7-,8-/m1/s1
InChIKeyUUYBQNUGLHEBEQ-HTQZYQBOSA-N
XLogP1.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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8a-hydroxy-2-oxo-1,4a,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 130007457
(1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 142265668
3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 162442320
7,7-dimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde
CID 14342390
10,10-dimethyltricyclo[7.1.1.03,7]undeca-2,7-diene
CID 91198196
1-(4-cyanophenyl)-3-(3-hydroxy-2,2-dimethylcyclobutyl)urea
CID 114631440
2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
CID 142397835
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
(5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile
CID 162442136

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile?
The IUPAC name of (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile (CID 130914735) is (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile.
What is the SMILES notation for (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile?
The canonical SMILES for (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile is CC1(C)[C@@H]2C=C(C#N)C(=O)[C@H]1C2.
What is the InChIKey of (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile?
The InChIKey is UUYBQNUGLHEBEQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H11NO/c1-10(2)7-3-6(5-11)9(12)8(10)4-7/h3,7-8H,4H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile?
(1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile is sourced from PubChem (CID 130914735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).