1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile

C13H13Cl2NO — CID 114076318

IUPAC1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(O)c2cc(Cl)ccc2Cl)CCCC1
InChIInChI=1S/C13H13Cl2NO/c14-9-3-4-11(15)10(7-9)12(17)13(8-16)5-1-2-6-13/h3-4,7,12,17H,1-2,5-6H2
InChIKeyHSZZRNOWTSYWLP-UHFFFAOYSA-N
MW270.16 g/mol
LogP4.11
Rot. Bonds2

About 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile

1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile (PubChem CID 114076318) has the molecular formula C13H13Cl2NO and a molecular weight of 270.16 g/mol. Its IUPAC name is 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
PubChem CID114076318
Molecular FormulaC13H13Cl2NO
Molecular Weight270.16 g/mol
Exact Mass269.04
IUPAC Name1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(O)c2cc(Cl)ccc2Cl)CCCC1
InChIInChI=1S/C13H13Cl2NO/c14-9-3-4-11(15)10(7-9)12(17)13(8-16)5-1-2-6-13/h3-4,7,12,17H,1-2,5-6H2
InChIKeyHSZZRNOWTSYWLP-UHFFFAOYSA-N
XLogP4.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603513
(2,5-dichlorophenyl)-(1-methylcyclohexyl)methanol
CID 106828313
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424
1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603678
3-[(2,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715743
(2,5-dichlorophenyl)-(1-methoxycyclopentyl)methanol
CID 104610351
3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114867087
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79137164

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile (CID 114076318) is 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile is N#CC1(C(O)c2cc(Cl)ccc2Cl)CCCC1.
What is the InChIKey of 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The InChIKey is HSZZRNOWTSYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO/c14-9-3-4-11(15)10(7-9)12(17)13(8-16)5-1-2-6-13/h3-4,7,12,17H,1-2,5-6H2.
What are the key properties of 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile has a molecular weight of 270.16 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 114076318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).