3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile

C9H8ClNO3 — CID 171869831

IUPAC3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(Cl)ccc1O
InChIInChI=1S/C9H8ClNO3/c10-5-1-2-7(12)6(3-5)9(14)8(13)4-11/h1-3,8-9,12-14H
InChIKeyRVQFOQSTURXSEO-UHFFFAOYSA-N
MW213.62 g/mol
LogP0.96
Rot. Bonds2

About 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile

3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171869831) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171869831
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(Cl)ccc1O
InChIInChI=1S/C9H8ClNO3/c10-5-1-2-7(12)6(3-5)9(14)8(13)4-11/h1-3,8-9,12-14H
InChIKeyRVQFOQSTURXSEO-UHFFFAOYSA-N
XLogP0.96
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
CID 171869930
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123
3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanamide
CID 171867764
3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile
CID 171869996
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
2-(5-chloro-2-hydroxyphenyl)-2-(cyclohexylamino)acetonitrile
CID 84816951
3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871540
3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870077
3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871320
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile
CID 171871621

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile (CID 171869831) is 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cc(Cl)ccc1O.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is RVQFOQSTURXSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-5-1-2-7(12)6(3-5)9(14)8(13)4-11/h1-3,8-9,12-14H.
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 213.62 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).