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

C10H6ClNO — CID 170474402

IUPAC4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C10H6ClNO/c11-9-5-4-8(7-10(9)13)3-1-2-6-12/h4-5,7,13H,2H2
InChIKeyKYZALDJEQIUELJ-UHFFFAOYSA-N
MW191.62 g/mol
LogP2.31
Rot. Bonds

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

4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile (PubChem CID 170474402) has the molecular formula C10H6ClNO and a molecular weight of 191.62 g/mol. Its IUPAC name is 4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile
PubChem CID170474402
Molecular FormulaC10H6ClNO
Molecular Weight191.62 g/mol
Exact Mass191.01
IUPAC Name4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C10H6ClNO/c11-9-5-4-8(7-10(9)13)3-1-2-6-12/h4-5,7,13H,2H2
InChIKeyKYZALDJEQIUELJ-UHFFFAOYSA-N
XLogP2.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-3-methylphenyl)but-3-ynenitrile
CID 170474322
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083
4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
CID 170474802
4-[3-(bromomethyl)phenyl]but-3-ynenitrile
CID 170475847
4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile
CID 170474416
4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile
CID 170799266
4-(4-amino-2-chlorophenyl)but-3-ynenitrile
CID 170474486
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile?
The IUPAC name of 4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile (CID 170474402) is 4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile is N#CCC#Cc1ccc(Cl)c(O)c1.
What is the InChIKey of 4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile?
The InChIKey is KYZALDJEQIUELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO/c11-9-5-4-8(7-10(9)13)3-1-2-6-12/h4-5,7,13H,2H2.
What are the key properties of 4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile?
4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile has a molecular weight of 191.62 g/mol, XLogP of 2.31, 0 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-ynenitrile is sourced from PubChem (CID 170474402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).