(1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile

C10H13NO — CID 134987528

IUPAC(1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile
SMILESCC1C(=O)[C@]2(C#N)[C@H](C)CC[C@H]12
InChIInChI=1S/C10H13NO/c1-6-3-4-8-7(2)9(12)10(6,8)5-11/h6-8H,3-4H2,1-2H3/t6-,7?,8-,10-/m1/s1
InChIKeyDDNVYPYQFGRFKH-RIVDWHPASA-N
MW163.22 g/mol
LogP1.76
Rot. Bonds

About (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile

(1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile (PubChem CID 134987528) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile
PubChem CID134987528
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile
SMILESCC1C(=O)[C@]2(C#N)[C@H](C)CC[C@H]12
InChIInChI=1S/C10H13NO/c1-6-3-4-8-7(2)9(12)10(6,8)5-11/h6-8H,3-4H2,1-2H3/t6-,7?,8-,10-/m1/s1
InChIKeyDDNVYPYQFGRFKH-RIVDWHPASA-N
XLogP1.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile?
The IUPAC name of (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile (CID 134987528) is (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile.
What is the SMILES notation for (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile?
The canonical SMILES for (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile is CC1C(=O)[C@]2(C#N)[C@H](C)CC[C@H]12.
What is the InChIKey of (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile?
The InChIKey is DDNVYPYQFGRFKH-RIVDWHPASA-N. The full InChI is InChI=1S/C10H13NO/c1-6-3-4-8-7(2)9(12)10(6,8)5-11/h6-8H,3-4H2,1-2H3/t6-,7?,8-,10-/m1/s1.
What are the key properties of (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile?
(1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile is sourced from PubChem (CID 134987528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).