4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile

C10H8ClNO — CID 170799266

IUPAC4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C10H8ClNO/c11-9-5-4-8(7-10(9)13)3-1-2-6-12/h1,3-5,7,13H,2H2
InChIKeyDDFXCCCDNCGRKB-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.97
Rot. Bonds2

About 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile

4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile (PubChem CID 170799266) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile
PubChem CID170799266
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C10H8ClNO/c11-9-5-4-8(7-10(9)13)3-1-2-6-12/h1,3-5,7,13H,2H2
InChIKeyDDFXCCCDNCGRKB-UHFFFAOYSA-N
XLogP2.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile?
The IUPAC name of 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile (CID 170799266) is 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile?
The canonical SMILES for 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile is N#CCC=Cc1ccc(Cl)c(O)c1.
What is the InChIKey of 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile?
The InChIKey is DDFXCCCDNCGRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c11-9-5-4-8(7-10(9)13)3-1-2-6-12/h1,3-5,7,13H,2H2.
What are the key properties of 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile?
4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile has a molecular weight of 193.63 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile is sourced from PubChem (CID 170799266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).