3-but-2-enyl-5-chloro-4-hydroxybenzonitrile

C11H10ClNO — CID 67297014

IUPAC3-but-2-enyl-5-chloro-4-hydroxybenzonitrile
SMILESCC=CCc1cc(C#N)cc(Cl)c1O
InChIInChI=1S/C11H10ClNO/c1-2-3-4-9-5-8(7-13)6-10(12)11(9)14/h2-3,5-6,14H,4H2,1H3
InChIKeyWXZDJFBVJDRUDG-UHFFFAOYSA-N
MW207.66 g/mol
LogP3.04
Rot. Bonds2

About 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile

3-but-2-enyl-5-chloro-4-hydroxybenzonitrile (PubChem CID 67297014) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-but-2-enyl-5-chloro-4-hydroxybenzonitrile
PubChem CID67297014
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name3-but-2-enyl-5-chloro-4-hydroxybenzonitrile
SMILESCC=CCc1cc(C#N)cc(Cl)c1O
InChIInChI=1S/C11H10ClNO/c1-2-3-4-9-5-8(7-13)6-10(12)11(9)14/h2-3,5-6,14H,4H2,1H3
InChIKeyWXZDJFBVJDRUDG-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-but-2-enyl]-4,6-dichlorophenol
CID 92532445
4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol
CID 77387302
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
2-[(E)-but-2-enyl]-4,6-dimethylphenol
CID 131234251
3-chloro-5-ethyl-4-fluorobenzonitrile
CID 117279673
1-but-2-enyl-2,4-dichlorobenzene
CID 70272980
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile
CID 146163905
4-amino-2-chloro-6-ethylphenol
CID 91674507
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728416
4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile
CID 170799572
2-(2-chloro-4-cyano-6-methylphenyl)acetic acid
CID 119008534
5-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631570

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile?
The IUPAC name of 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile (CID 67297014) is 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile.
What is the SMILES notation for 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile?
The canonical SMILES for 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile is CC=CCc1cc(C#N)cc(Cl)c1O.
What is the InChIKey of 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile?
The InChIKey is WXZDJFBVJDRUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-2-3-4-9-5-8(7-13)6-10(12)11(9)14/h2-3,5-6,14H,4H2,1H3.
What are the key properties of 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile?
3-but-2-enyl-5-chloro-4-hydroxybenzonitrile has a molecular weight of 207.66 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-5-chloro-4-hydroxybenzonitrile is sourced from PubChem (CID 67297014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).