2-buta-1,3-dien-2-yl-4-chlorophenol

C10H9ClO — CID 11095231

IUPAC2-buta-1,3-dien-2-yl-4-chlorophenol
SMILESC=CC(=C)c1cc(Cl)ccc1O
InChIInChI=1S/C10H9ClO/c1-3-7(2)9-6-8(11)4-5-10(9)12/h3-6,12H,1-2H2
InChIKeyQMORMGJNESQOSM-UHFFFAOYSA-N
MW180.63 g/mol
LogP3.24
Rot. Bonds2

About 2-buta-1,3-dien-2-yl-4-chlorophenol

2-buta-1,3-dien-2-yl-4-chlorophenol (PubChem CID 11095231) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-4-chlorophenol.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-4-chlorophenol
PubChem CID11095231
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name2-buta-1,3-dien-2-yl-4-chlorophenol
SMILESC=CC(=C)c1cc(Cl)ccc1O
InChIInChI=1S/C10H9ClO/c1-3-7(2)9-6-8(11)4-5-10(9)12/h3-6,12H,1-2H2
InChIKeyQMORMGJNESQOSM-UHFFFAOYSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 123840660
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CID 88741905
4-chloro-2-[N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 3406457
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol
CID 171689350
4-chloro-2-[(Z)-1-(methylideneamino)oxyprop-1-enyl]phenol
CID 142810870
N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride
CID 89199587
5-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-2-hydroxybenzamide
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5-chloro-2-hydroxy-N-sulfanylbenzamide
CID 130240285
(5-chloro-2-hydroxyphenyl)-(3,5-dichlorophenyl)methanone
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5-chloro-2-hydroxy-N-(2-methylprop-2-enyl)benzamide
CID 114617404

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-4-chlorophenol?
The IUPAC name of 2-buta-1,3-dien-2-yl-4-chlorophenol (CID 11095231) is 2-buta-1,3-dien-2-yl-4-chlorophenol.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-4-chlorophenol?
The canonical SMILES for 2-buta-1,3-dien-2-yl-4-chlorophenol is C=CC(=C)c1cc(Cl)ccc1O.
What is the InChIKey of 2-buta-1,3-dien-2-yl-4-chlorophenol?
The InChIKey is QMORMGJNESQOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-3-7(2)9-6-8(11)4-5-10(9)12/h3-6,12H,1-2H2.
What are the key properties of 2-buta-1,3-dien-2-yl-4-chlorophenol?
2-buta-1,3-dien-2-yl-4-chlorophenol has a molecular weight of 180.63 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-4-chlorophenol is sourced from PubChem (CID 11095231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).