4-(3,4-dichlorophenyl)oxane-4-carbonitrile

C12H11Cl2NO — CID 43164277

IUPAC4-(3,4-dichlorophenyl)oxane-4-carbonitrile
SMILESN#CC1(c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C12H11Cl2NO/c13-10-2-1-9(7-11(10)14)12(8-15)3-5-16-6-4-12/h1-2,7H,3-6H2
InChIKeyDSUHBMUMEBJIPP-UHFFFAOYSA-N
MW256.13 g/mol
LogP3.57
Rot. Bonds1

About 4-(3,4-dichlorophenyl)oxane-4-carbonitrile

4-(3,4-dichlorophenyl)oxane-4-carbonitrile (PubChem CID 43164277) has the molecular formula C12H11Cl2NO and a molecular weight of 256.13 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)oxane-4-carbonitrile
PubChem CID43164277
Molecular FormulaC12H11Cl2NO
Molecular Weight256.13 g/mol
Exact Mass255.02
IUPAC Name4-(3,4-dichlorophenyl)oxane-4-carbonitrile
SMILESN#CC1(c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C12H11Cl2NO/c13-10-2-1-9(7-11(10)14)12(8-15)3-5-16-6-4-12/h1-2,7H,3-6H2
InChIKeyDSUHBMUMEBJIPP-UHFFFAOYSA-N
XLogP3.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)oxane-4-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)oxane-4-carbonitrile (CID 43164277) is 4-(3,4-dichlorophenyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)oxane-4-carbonitrile is N#CC1(c2ccc(Cl)c(Cl)c2)CCOCC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)oxane-4-carbonitrile?
The InChIKey is DSUHBMUMEBJIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO/c13-10-2-1-9(7-11(10)14)12(8-15)3-5-16-6-4-12/h1-2,7H,3-6H2.
What are the key properties of 4-(3,4-dichlorophenyl)oxane-4-carbonitrile?
4-(3,4-dichlorophenyl)oxane-4-carbonitrile has a molecular weight of 256.13 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)oxane-4-carbonitrile is sourced from PubChem (CID 43164277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).