2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde

C10H11ClO4 — CID 171861908

IUPAC2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1C(O)C(O)CCl
InChIInChI=1S/C10H11ClO4/c11-4-9(14)10(15)6-2-1-3-8(13)7(6)5-12/h1-3,5,9-10,13-15H,4H2
InChIKeyWITLUGOXSHLNAT-UHFFFAOYSA-N
MW230.65 g/mol
LogP0.84
Rot. Bonds4

About 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde

2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde (PubChem CID 171861908) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde
PubChem CID171861908
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Name2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1C(O)C(O)CCl
InChIInChI=1S/C10H11ClO4/c11-4-9(14)10(15)6-2-1-3-8(13)7(6)5-12/h1-3,5,9-10,13-15H,4H2
InChIKeyWITLUGOXSHLNAT-UHFFFAOYSA-N
XLogP0.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817732
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
CID 171891883
2-(difluoromethyl)-6-hydroxybenzaldehyde
CID 84654276
2-hydroxy-6-propan-2-ylbenzaldehyde
CID 45096217
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol
CID 171862580

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde?
The IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde (CID 171861908) is 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde.
What is the SMILES notation for 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde?
The canonical SMILES for 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde is O=Cc1c(O)cccc1C(O)C(O)CCl.
What is the InChIKey of 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde?
The InChIKey is WITLUGOXSHLNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4/c11-4-9(14)10(15)6-2-1-3-8(13)7(6)5-12/h1-3,5,9-10,13-15H,4H2.
What are the key properties of 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde?
2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde has a molecular weight of 230.65 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde is sourced from PubChem (CID 171861908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).