5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol

C10H13ClO5 — CID 171863361

IUPAC5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
SMILESCOc1cc(C(O)C(O)CCl)cc(O)c1O
InChIInChI=1S/C10H13ClO5/c1-16-8-3-5(2-6(12)10(8)15)9(14)7(13)4-11/h2-3,7,9,12-15H,4H2,1H3
InChIKeyYEIUVTQNRPSDPY-UHFFFAOYSA-N
MW248.66 g/mol
LogP0.74
Rot. Bonds4

About 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol

5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol (PubChem CID 171863361) has the molecular formula C10H13ClO5 and a molecular weight of 248.66 g/mol. Its IUPAC name is 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
PubChem CID171863361
Molecular FormulaC10H13ClO5
Molecular Weight248.66 g/mol
Exact Mass248.05
IUPAC Name5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
SMILESCOc1cc(C(O)C(O)CCl)cc(O)c1O
InChIInChI=1S/C10H13ClO5/c1-16-8-3-5(2-6(12)10(8)15)9(14)7(13)4-11/h2-3,7,9,12-15H,4H2,1H3
InChIKeyYEIUVTQNRPSDPY-UHFFFAOYSA-N
XLogP0.74
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
CID 171863317
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859245
(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
CID 162905725
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 171863279
3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
CID 171863348
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859246
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630
2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171862634
3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol
CID 171861723

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol?
The IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol (CID 171863361) is 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol?
The canonical SMILES for 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol is COc1cc(C(O)C(O)CCl)cc(O)c1O.
What is the InChIKey of 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol?
The InChIKey is YEIUVTQNRPSDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO5/c1-16-8-3-5(2-6(12)10(8)15)9(14)7(13)4-11/h2-3,7,9,12-15H,4H2,1H3.
What are the key properties of 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol?
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol has a molecular weight of 248.66 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 171863361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).