4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile

C11H10ClNO — CID 170799572

IUPAC4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile
SMILESCc1cc(C=CCC#N)cc(Cl)c1O
InChIInChI=1S/C11H10ClNO/c1-8-6-9(4-2-3-5-13)7-10(12)11(8)14/h2,4,6-7,14H,3H2,1H3
InChIKeyWJIOHZGJFAQTPA-UHFFFAOYSA-N
MW207.66 g/mol
LogP3.28
Rot. Bonds2

About 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile

4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile (PubChem CID 170799572) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile
PubChem CID170799572
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile
SMILESCc1cc(C=CCC#N)cc(Cl)c1O
InChIInChI=1S/C11H10ClNO/c1-8-6-9(4-2-3-5-13)7-10(12)11(8)14/h2,4,6-7,14H,3H2,1H3
InChIKeyWJIOHZGJFAQTPA-UHFFFAOYSA-N
XLogP3.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromoprop-1-enyl)-2-chloro-6-methylphenol
CID 169475382
4-(4-chloro-3-methylphenyl)but-3-enenitrile
CID 170799183
2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
CID 170495653
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097
4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
CID 170800220
3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal
CID 169458992
N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide
CID 170488562
4-(3-hydroxy-4-methylphenyl)but-3-enenitrile
CID 170799291
4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile
CID 170799266
3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile
CID 84773803
4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethylphenol
CID 71463708
5-(3-cyanoprop-1-enyl)-3-methylpyridine-2-carbonitrile
CID 170799631

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile?
The IUPAC name of 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile (CID 170799572) is 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile?
The canonical SMILES for 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile is Cc1cc(C=CCC#N)cc(Cl)c1O.
What is the InChIKey of 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile?
The InChIKey is WJIOHZGJFAQTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-8-6-9(4-2-3-5-13)7-10(12)11(8)14/h2,4,6-7,14H,3H2,1H3.
What are the key properties of 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile?
4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile has a molecular weight of 207.66 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile is sourced from PubChem (CID 170799572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).