4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile

C13H13Cl2NO — CID 65393550

IUPAC4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2cc(Cl)ccc2Cl)CCOCC1
InChIInChI=1S/C13H13Cl2NO/c14-11-1-2-12(15)10(7-11)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8H2
InChIKeyVWDUUBHECAHQRH-UHFFFAOYSA-N
MW270.16 g/mol
LogP3.86
Rot. Bonds2

About 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile

4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile (PubChem CID 65393550) has the molecular formula C13H13Cl2NO and a molecular weight of 270.16 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile
PubChem CID65393550
Molecular FormulaC13H13Cl2NO
Molecular Weight270.16 g/mol
Exact Mass269.04
IUPAC Name4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2cc(Cl)ccc2Cl)CCOCC1
InChIInChI=1S/C13H13Cl2NO/c14-11-1-2-12(15)10(7-11)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8H2
InChIKeyVWDUUBHECAHQRH-UHFFFAOYSA-N
XLogP3.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65393899
4-[(4-chloro-3-fluorophenyl)methyl]oxane-4-carbonitrile
CID 107898496
2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406711
4-[(2,4-difluorophenyl)methyl]oxane-4-carbonitrile
CID 65395002
[3-[(2,5-dichlorophenyl)methyl]oxolan-3-yl]methanol
CID 66060289
4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile
CID 65377047
1-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65395763
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 103051008
3-[(2,5-dichlorophenyl)methyl]oxan-3-amine
CID 65317527
1-[(2,5-dichlorophenyl)methyl]cyclobutan-1-amine
CID 65317862
4-[(4-bromophenyl)methyl]oxane-4-carbonitrile
CID 65394794
4-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carbonitrile;hydrochloride
CID 155344158

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile (CID 65393550) is 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile is N#CC1(Cc2cc(Cl)ccc2Cl)CCOCC1.
What is the InChIKey of 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile?
The InChIKey is VWDUUBHECAHQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO/c14-11-1-2-12(15)10(7-11)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8H2.
What are the key properties of 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile?
4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile has a molecular weight of 270.16 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 65393550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).