(8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile

C13H14ClNO2 — CID 58130695

IUPAC(8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
SMILESCC(=O)C=C1C2OC3(C)CC1(C#N)CC3[C@@H]2Cl
InChIInChI=1S/C13H14ClNO2/c1-7(16)3-8-11-10(14)9-4-13(8,6-15)5-12(9,2)17-11/h3,9-11H,4-5H2,1-2H3/t9?,10-,11?,12?,13?/m0/s1
InChIKeyGGBRBRFJTNMVBK-SLVBFOELSA-N
MW251.71 g/mol
LogP2.20
Rot. Bonds1

About (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile

(8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile (PubChem CID 58130695) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile.

Molecular Properties

Compound Name(8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
PubChem CID58130695
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name(8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
SMILESCC(=O)C=C1C2OC3(C)CC1(C#N)CC3[C@@H]2Cl
InChIInChI=1S/C13H14ClNO2/c1-7(16)3-8-11-10(14)9-4-13(8,6-15)5-12(9,2)17-11/h3,9-11H,4-5H2,1-2H3/t9?,10-,11?,12?,13?/m0/s1
InChIKeyGGBRBRFJTNMVBK-SLVBFOELSA-N
XLogP2.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The IUPAC name of (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile (CID 58130695) is (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile.
What is the SMILES notation for (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The canonical SMILES for (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile is CC(=O)C=C1C2OC3(C)CC1(C#N)CC3[C@@H]2Cl.
What is the InChIKey of (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The InChIKey is GGBRBRFJTNMVBK-SLVBFOELSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-7(16)3-8-11-10(14)9-4-13(8,6-15)5-12(9,2)17-11/h3,9-11H,4-5H2,1-2H3/t9?,10-,11?,12?,13?/m0/s1.
What are the key properties of (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
(8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile has a molecular weight of 251.71 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile is sourced from PubChem (CID 58130695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).