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

C10H11NO — CID 11974109

IUPAC(1R,5R)-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-/m0/s1
InChIKeyUUYBQNUGLHEBEQ-YUMQZZPRSA-N
MW161.20 g/mol
LogP1.68
Rot. Bonds

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

(1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile (PubChem CID 11974109) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile.

Molecular Properties

Compound Name(1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile
PubChem CID11974109
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(1R,5R)-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-/m0/s1
InChIKeyUUYBQNUGLHEBEQ-YUMQZZPRSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile?
The IUPAC name of (1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile (CID 11974109) is (1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile.
What is the SMILES notation for (1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile?
The canonical SMILES for (1R,5R)-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 (1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile?
The InChIKey is UUYBQNUGLHEBEQ-YUMQZZPRSA-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-/m0/s1.
What are the key properties of (1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile?
(1R,5R)-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 (1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile is sourced from PubChem (CID 11974109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).