4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile

C11H12ClNO3 — CID 171900866

IUPAC4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C11H12ClNO3/c12-9-2-1-7(5-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,14-16H,3,6H2
InChIKeyOAZGLDZIEBBKIS-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.14
Rot. Bonds4

About 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile

4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 171900866) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID171900866
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C11H12ClNO3/c12-9-2-1-7(5-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,14-16H,3,6H2
InChIKeyOAZGLDZIEBBKIS-UHFFFAOYSA-N
XLogP1.14
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171861934
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170827885
4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900712
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817886

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile (CID 171900866) is 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc(Cl)c(CO)c1.
What is the InChIKey of 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is OAZGLDZIEBBKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-9-2-1-7(5-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,14-16H,3,6H2.
What are the key properties of 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile?
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 241.67 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171900866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).