2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile

C11H9ClN2O2 — CID 171900994

IUPAC2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
SMILESN#CCC(O)C(O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H9ClN2O2/c12-9-5-7(1-2-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,15-16H,3H2
InChIKeyWHRJLRGBRSZBDD-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.52
Rot. Bonds3

About 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile

2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile (PubChem CID 171900994) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
PubChem CID171900994
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
SMILESN#CCC(O)C(O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H9ClN2O2/c12-9-5-7(1-2-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,15-16H,3H2
InChIKeyWHRJLRGBRSZBDD-UHFFFAOYSA-N
XLogP1.52
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817886
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900712
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901068

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile?
The IUPAC name of 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile (CID 171900994) is 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile is N#CCC(O)C(O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile?
The InChIKey is WHRJLRGBRSZBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-9-5-7(1-2-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,15-16H,3H2.
What are the key properties of 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile?
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile has a molecular weight of 236.66 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile is sourced from PubChem (CID 171900994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).