8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C14H15ClN2O2 — CID 134431990

IUPAC8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2cccnc2Cl)CCC2(CC1)OCCO2
InChIInChI=1S/C14H15ClN2O2/c15-12-11(2-1-7-17-12)13(10-16)3-5-14(6-4-13)18-8-9-19-14/h1-2,7H,3-6,8-9H2
InChIKeyDSIJPNBGMHENSR-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.81
Rot. Bonds1

About 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 134431990) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID134431990
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2cccnc2Cl)CCC2(CC1)OCCO2
InChIInChI=1S/C14H15ClN2O2/c15-12-11(2-1-7-17-12)13(10-16)3-5-14(6-4-13)18-8-9-19-14/h1-2,7H,3-6,8-9H2
InChIKeyDSIJPNBGMHENSR-UHFFFAOYSA-N
XLogP2.81
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 134431990) is 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1(c2cccnc2Cl)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is DSIJPNBGMHENSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-12-11(2-1-7-17-12)13(10-16)3-5-14(6-4-13)18-8-9-19-14/h1-2,7H,3-6,8-9H2.
What are the key properties of 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 278.74 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-3-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 134431990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).