2-(4-chlorobut-1-enyl)benzene-1,3-diol

C10H11ClO2 — CID 170498728

IUPAC2-(4-chlorobut-1-enyl)benzene-1,3-diol
SMILESOc1cccc(O)c1C=CCCCl
InChIInChI=1S/C10H11ClO2/c11-7-2-1-4-8-9(12)5-3-6-10(8)13/h1,3-6,12-13H,2,7H2
InChIKeyRXPFOQNUBADNLR-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.74
Rot. Bonds3

About 2-(4-chlorobut-1-enyl)benzene-1,3-diol

2-(4-chlorobut-1-enyl)benzene-1,3-diol (PubChem CID 170498728) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-(4-chlorobut-1-enyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-(4-chlorobut-1-enyl)benzene-1,3-diol
PubChem CID170498728
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name2-(4-chlorobut-1-enyl)benzene-1,3-diol
SMILESOc1cccc(O)c1C=CCCCl
InChIInChI=1S/C10H11ClO2/c11-7-2-1-4-8-9(12)5-3-6-10(8)13/h1,3-6,12-13H,2,7H2
InChIKeyRXPFOQNUBADNLR-UHFFFAOYSA-N
XLogP2.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-enyl)benzene-1,3-diol?
The IUPAC name of 2-(4-chlorobut-1-enyl)benzene-1,3-diol (CID 170498728) is 2-(4-chlorobut-1-enyl)benzene-1,3-diol.
What is the SMILES notation for 2-(4-chlorobut-1-enyl)benzene-1,3-diol?
The canonical SMILES for 2-(4-chlorobut-1-enyl)benzene-1,3-diol is Oc1cccc(O)c1C=CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-enyl)benzene-1,3-diol?
The InChIKey is RXPFOQNUBADNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c11-7-2-1-4-8-9(12)5-3-6-10(8)13/h1,3-6,12-13H,2,7H2.
What are the key properties of 2-(4-chlorobut-1-enyl)benzene-1,3-diol?
2-(4-chlorobut-1-enyl)benzene-1,3-diol has a molecular weight of 198.65 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-enyl)benzene-1,3-diol is sourced from PubChem (CID 170498728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).