3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile

C9H9ClN2O2 — CID 171869930

IUPAC3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(Cl)ccc1N
InChIInChI=1S/C9H9ClN2O2/c10-5-1-2-7(12)6(3-5)9(14)8(13)4-11/h1-3,8-9,13-14H,12H2
InChIKeyMNXWYAWSDAIDIF-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.84
Rot. Bonds2

About 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile

3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171869930) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
PubChem CID171869930
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(Cl)ccc1N
InChIInChI=1S/C9H9ClN2O2/c10-5-1-2-7(12)6(3-5)9(14)8(13)4-11/h1-3,8-9,13-14H,12H2
InChIKeyMNXWYAWSDAIDIF-UHFFFAOYSA-N
XLogP0.84
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171869831
3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870881
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123
2-amino-1-(2-amino-5-chlorophenyl)butan-1-ol
CID 130893189
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
CID 171871151
(S)-(2-amino-5-chlorophenyl)-(2,6-dichlorophenyl)methanol
CID 129389407
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(R)-(2-amino-5-chlorophenyl)-(2,6-dichlorophenyl)methanol
CID 129389406
(1S)-1-amino-1-(2-amino-5-chlorophenyl)propan-2-ol
CID 130778347
(1S,2R)-1-amino-1-(2-amino-5-chlorophenyl)butan-2-ol
CID 130707571
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile (CID 171869930) is 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cc(Cl)ccc1N.
What is the InChIKey of 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is MNXWYAWSDAIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-5-1-2-7(12)6(3-5)9(14)8(13)4-11/h1-3,8-9,13-14H,12H2.
What are the key properties of 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile?
3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 212.64 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).