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

C10H10ClNO2 — CID 10703730

IUPAC(1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
SMILESC[C@]12CC(Cl)(C#N)[C@](C)(C=CC1=O)O2
InChIInChI=1S/C10H10ClNO2/c1-8-5-10(11,6-12)9(2,14-8)4-3-7(8)13/h3-4H,5H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyNZLPGPXFDGPSOP-XMCUXHSSSA-N
MW211.65 g/mol
LogP1.56
Rot. Bonds

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

(1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile (PubChem CID 10703730) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is (1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
PubChem CID10703730
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name(1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
SMILESC[C@]12CC(Cl)(C#N)[C@](C)(C=CC1=O)O2
InChIInChI=1S/C10H10ClNO2/c1-8-5-10(11,6-12)9(2,14-8)4-3-7(8)13/h3-4H,5H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyNZLPGPXFDGPSOP-XMCUXHSSSA-N
XLogP1.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 139256618
(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 10559204
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
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)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
The IUPAC name of (1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile (CID 10703730) is (1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile.
What is the SMILES notation for (1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
The canonical SMILES for (1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile is C[C@]12CC(Cl)(C#N)[C@](C)(C=CC1=O)O2.
What is the InChIKey of (1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
The InChIKey is NZLPGPXFDGPSOP-XMCUXHSSSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-8-5-10(11,6-12)9(2,14-8)4-3-7(8)13/h3-4H,5H2,1-2H3/t8-,9-,10?/m0/s1.
What are the key properties of (1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
(1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile has a molecular weight of 211.65 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile is sourced from PubChem (CID 10703730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).