2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile

C10H10ClNO3 — CID 170817886

IUPAC2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
SMILESN#Cc1ccc(C(O)C(O)CO)cc1Cl
InChIInChI=1S/C10H10ClNO3/c11-8-3-6(1-2-7(8)4-12)10(15)9(14)5-13/h1-3,9-10,13-15H,5H2
InChIKeyZBFHHDGWLZFCGV-UHFFFAOYSA-N
MW227.65 g/mol
LogP0.60
Rot. Bonds3

About 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile

2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile (PubChem CID 170817886) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
PubChem CID170817886
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
SMILESN#Cc1ccc(C(O)C(O)CO)cc1Cl
InChIInChI=1S/C10H10ClNO3/c11-8-3-6(1-2-7(8)4-12)10(15)9(14)5-13/h1-3,9-10,13-15H,5H2
InChIKeyZBFHHDGWLZFCGV-UHFFFAOYSA-N
XLogP0.60
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
1-[3-chloro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818368
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817757
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
CID 171892016
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877807

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile?
The IUPAC name of 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile (CID 170817886) is 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile is N#Cc1ccc(C(O)C(O)CO)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile?
The InChIKey is ZBFHHDGWLZFCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-8-3-6(1-2-7(8)4-12)10(15)9(14)5-13/h1-3,9-10,13-15H,5H2.
What are the key properties of 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile?
2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile has a molecular weight of 227.65 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile is sourced from PubChem (CID 170817886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).