(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile

C10H11NO2 — CID 10559204

IUPAC(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
SMILESC[C@]12CC(C#N)[C@](C)(C=CC1=O)O2
InChIInChI=1S/C10H11NO2/c1-9-4-3-8(12)10(2,13-9)5-7(9)6-11/h3-4,7H,5H2,1-2H3/t7?,9-,10-/m0/s1
InChIKeySBMKVMHNQAJVOR-IVNRZZHDSA-N
MW177.20 g/mol
LogP1.20
Rot. Bonds

About (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile

(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile (PubChem CID 10559204) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
PubChem CID10559204
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
SMILESC[C@]12CC(C#N)[C@](C)(C=CC1=O)O2
InChIInChI=1S/C10H11NO2/c1-9-4-3-8(12)10(2,13-9)5-7(9)6-11/h3-4,7H,5H2,1-2H3/t7?,9-,10-/m0/s1
InChIKeySBMKVMHNQAJVOR-IVNRZZHDSA-N
XLogP1.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5R)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 138983058
(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 139256618
5-Methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
CID 166447248
(1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 10703730
[(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate
CID 10799739
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
2-Oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 13355486
1,5-Dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 85185594

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
The IUPAC name of (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile (CID 10559204) is (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile.
What is the SMILES notation for (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
The canonical SMILES for (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile is C[C@]12CC(C#N)[C@](C)(C=CC1=O)O2.
What is the InChIKey of (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
The InChIKey is SBMKVMHNQAJVOR-IVNRZZHDSA-N. The full InChI is InChI=1S/C10H11NO2/c1-9-4-3-8(12)10(2,13-9)5-7(9)6-11/h3-4,7H,5H2,1-2H3/t7?,9-,10-/m0/s1.
What are the key properties of (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile has a molecular weight of 177.20 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile is sourced from PubChem (CID 10559204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).