4-(1,3-benzodioxol-5-yl)-2-chlorophenol

C13H9ClO3 — CID 39232296

IUPAC4-(1,3-benzodioxol-5-yl)-2-chlorophenol
SMILESOc1ccc(-c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C13H9ClO3/c14-10-5-8(1-3-11(10)15)9-2-4-12-13(6-9)17-7-16-12/h1-6,15H,7H2
InChIKeyQHKHXRHSVGPMLE-UHFFFAOYSA-N
MW248.66 g/mol
LogP3.44
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-2-chlorophenol

4-(1,3-benzodioxol-5-yl)-2-chlorophenol (PubChem CID 39232296) has the molecular formula C13H9ClO3 and a molecular weight of 248.66 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-chlorophenol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-chlorophenol
PubChem CID39232296
Molecular FormulaC13H9ClO3
Molecular Weight248.66 g/mol
Exact Mass248.02
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-chlorophenol
SMILESOc1ccc(-c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C13H9ClO3/c14-10-5-8(1-3-11(10)15)9-2-4-12-13(6-9)17-7-16-12/h1-6,15H,7H2
InChIKeyQHKHXRHSVGPMLE-UHFFFAOYSA-N
XLogP3.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 107663305
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
CID 39233116
3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid
CID 39233994
7-(1,3-benzodioxol-5-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 59122812
1,3-benzodioxol-5-ol;methane
CID 68940822
2-chloro-4-(4-chloro-3-methylphenyl)phenol
CID 53221359
2-chloro-4-[4-(3-chloro-4-hydroxyphenyl)furan-3-yl]phenol
CID 172557262
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-chlorophenol?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-chlorophenol (CID 39232296) is 4-(1,3-benzodioxol-5-yl)-2-chlorophenol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-chlorophenol?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-chlorophenol is Oc1ccc(-c2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-chlorophenol?
The InChIKey is QHKHXRHSVGPMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO3/c14-10-5-8(1-3-11(10)15)9-2-4-12-13(6-9)17-7-16-12/h1-6,15H,7H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-chlorophenol?
4-(1,3-benzodioxol-5-yl)-2-chlorophenol has a molecular weight of 248.66 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-chlorophenol is sourced from PubChem (CID 39232296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).