4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile

C10H10ClNO2 — CID 102010476

IUPAC4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile
SMILESN#CC12OC3CC1CC(CC2Cl)C3=O
InChIInChI=1S/C10H10ClNO2/c11-8-2-5-1-6-3-7(9(5)13)14-10(6,8)4-12/h5-8H,1-3H2
InChIKeyWSRGPXREJJBXRF-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.25
Rot. Bonds

About 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile

4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile (PubChem CID 102010476) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile
PubChem CID102010476
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile
SMILESN#CC12OC3CC1CC(CC2Cl)C3=O
InChIInChI=1S/C10H10ClNO2/c11-8-2-5-1-6-3-7(9(5)13)14-10(6,8)4-12/h5-8H,1-3H2
InChIKeyWSRGPXREJJBXRF-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one
CID 100979872
3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 85238674
(1R,3R,5R,7R)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 10701998
(1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one
CID 100979873
4-oxocyclohexane-1,1-dicarbonitrile
CID 57429298
bicyclo[1.1.1]pentan-2-one
CID 13356641
2-oxoadamantane-1-carbonitrile
CID 18942877
(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one
CID 124787312
(1S,5R)-3-fluorotricyclo[3.3.1.03,7]nonan-9-one
CID 10654444
3-oxo-1-trimethylsilylcyclobutane-1-carbonitrile
CID 11816073
2-trimethylsilyloxyadamantane-2-carbonitrile
CID 12701448
(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one
CID 22489717

Frequently Asked Questions

What is the IUPAC name of 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile?
The IUPAC name of 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile (CID 102010476) is 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile.
What is the SMILES notation for 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile?
The canonical SMILES for 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile is N#CC12OC3CC1CC(CC2Cl)C3=O.
What is the InChIKey of 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile?
The InChIKey is WSRGPXREJJBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-8-2-5-1-6-3-7(9(5)13)14-10(6,8)4-12/h5-8H,1-3H2.
What are the key properties of 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile?
4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile has a molecular weight of 211.65 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile is sourced from PubChem (CID 102010476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).