2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile

C14H13ClN2O — CID 155933996

IUPAC2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccc(Cl)cc1)C1CCCO1
InChIInChI=1S/C14H13ClN2O/c15-12-5-3-10(4-6-12)14(11(8-16)9-17)13-2-1-7-18-13/h3-6,11,13-14H,1-2,7H2
InChIKeyHOJFLIMOUXRRRP-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.27
Rot. Bonds3

About 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile

2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile (PubChem CID 155933996) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile
PubChem CID155933996
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccc(Cl)cc1)C1CCCO1
InChIInChI=1S/C14H13ClN2O/c15-12-5-3-10(4-6-12)14(11(8-16)9-17)13-2-1-7-18-13/h3-6,11,13-14H,1-2,7H2
InChIKeyHOJFLIMOUXRRRP-UHFFFAOYSA-N
XLogP3.27
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile (CID 155933996) is 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile is N#CC(C#N)C(c1ccc(Cl)cc1)C1CCCO1.
What is the InChIKey of 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile?
The InChIKey is HOJFLIMOUXRRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c15-12-5-3-10(4-6-12)14(11(8-16)9-17)13-2-1-7-18-13/h3-6,11,13-14H,1-2,7H2.
What are the key properties of 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile?
2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile has a molecular weight of 260.72 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile is sourced from PubChem (CID 155933996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).