3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile

C10H10ClNO3 — CID 171870123

IUPAC3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(Cl)ccc1C(O)C(O)C#N
InChIInChI=1S/C10H10ClNO3/c1-15-9-4-6(11)2-3-7(9)10(14)8(13)5-12/h2-4,8,10,13-14H,1H3
InChIKeyXKBCQINYECGTDZ-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.27
Rot. Bonds3

About 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile

3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870123) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870123
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(Cl)ccc1C(O)C(O)C#N
InChIInChI=1S/C10H10ClNO3/c1-15-9-4-6(11)2-3-7(9)10(14)8(13)5-12/h2-4,8,10,13-14H,1H3
InChIKeyXKBCQINYECGTDZ-UHFFFAOYSA-N
XLogP1.27
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171869831
1-(4-chloro-2-methoxyphenyl)propan-1-ol
CID 115787726
3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
CID 171869930
3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870108
2-(aminomethyl)-1-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 65188070
(1R)-1-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 106820012
3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871121
(4-chloro-2-methoxyphenyl)-(3,5-dimethoxyphenyl)methanol
CID 115821652
(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
CID 96804173
1-(4-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 167530953
3-amino-1-(4-chloro-2-methoxyphenyl)-2-(3-chlorophenyl)propan-1-ol
CID 65186666
(4-chloro-2-methoxyphenyl)-(2,3,5,6-tetramethylphenyl)methanol
CID 63426444

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile (CID 171870123) is 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile is COc1cc(Cl)ccc1C(O)C(O)C#N.
What is the InChIKey of 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is XKBCQINYECGTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-15-9-4-6(11)2-3-7(9)10(14)8(13)5-12/h2-4,8,10,13-14H,1H3.
What are the key properties of 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile?
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 227.65 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).