1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile

C13H14ClNO2 — CID 171862810

IUPAC1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C(O)C(O)CCl)cc2)CC1
InChIInChI=1S/C13H14ClNO2/c14-7-11(16)12(17)9-1-3-10(4-2-9)13(8-15)5-6-13/h1-4,11-12,16-17H,5-7H2
InChIKeyUTPXOVCEZARUHD-UHFFFAOYSA-N
MW251.71 g/mol
LogP1.87
Rot. Bonds4

About 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile

1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 171862810) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID171862810
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C(O)C(O)CCl)cc2)CC1
InChIInChI=1S/C13H14ClNO2/c14-7-11(16)12(17)9-1-3-10(4-2-9)13(8-15)5-6-13/h1-4,11-12,16-17H,5-7H2
InChIKeyUTPXOVCEZARUHD-UHFFFAOYSA-N
XLogP1.87
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
CID 170826798
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
1-[4-(1-aminoethyl)phenyl]cyclobutane-1-carbonitrile
CID 58298466
1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile
CID 54110303
3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
CID 171862066
2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid
CID 171862336
1-(4-butylphenyl)-3-chloropropane-1,2-diol
CID 171862284
1-[4-(2-hydroxyethyl)phenyl]cyclobutane-1-carbonitrile
CID 84776318
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile
CID 84804458
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile
CID 116992089

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile (CID 171862810) is 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(C(O)C(O)CCl)cc2)CC1.
What is the InChIKey of 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is UTPXOVCEZARUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-7-11(16)12(17)9-1-3-10(4-2-9)13(8-15)5-6-13/h1-4,11-12,16-17H,5-7H2.
What are the key properties of 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile?
1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 251.71 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171862810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).