2-(3-chloro-1,2-dihydroxypropyl)benzonitrile

C10H10ClNO2 — CID 171861777

IUPAC2-(3-chloro-1,2-dihydroxypropyl)benzonitrile
SMILESN#Cc1ccccc1C(O)C(O)CCl
InChIInChI=1S/C10H10ClNO2/c11-5-9(13)10(14)8-4-2-1-3-7(8)6-12/h1-4,9-10,13-14H,5H2
InChIKeyVGIQGBVNBUJMOV-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.19
Rot. Bonds3

About 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile

2-(3-chloro-1,2-dihydroxypropyl)benzonitrile (PubChem CID 171861777) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile.

Molecular Properties

Compound Name2-(3-chloro-1,2-dihydroxypropyl)benzonitrile
PubChem CID171861777
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name2-(3-chloro-1,2-dihydroxypropyl)benzonitrile
SMILESN#Cc1ccccc1C(O)C(O)CCl
InChIInChI=1S/C10H10ClNO2/c11-5-9(13)10(14)8-4-2-1-3-7(8)6-12/h1-4,9-10,13-14H,5H2
InChIKeyVGIQGBVNBUJMOV-UHFFFAOYSA-N
XLogP1.19
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.19
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

3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride
CID 171261638
3-chloro-1-[2-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 171861982
3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol
CID 171862593
2-(1-hydroxyprop-2-enyl)benzonitrile
CID 86092057
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
2-(difluoromethyl)benzonitrile
CID 57421356
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
CID 171261657
2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile?
The IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile (CID 171861777) is 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile.
What is the SMILES notation for 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile?
The canonical SMILES for 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile is N#Cc1ccccc1C(O)C(O)CCl.
What is the InChIKey of 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile?
The InChIKey is VGIQGBVNBUJMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-5-9(13)10(14)8-4-2-1-3-7(8)6-12/h1-4,9-10,13-14H,5H2.
What are the key properties of 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile?
2-(3-chloro-1,2-dihydroxypropyl)benzonitrile has a molecular weight of 211.65 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,2-dihydroxypropyl)benzonitrile is sourced from PubChem (CID 171861777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).