3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol

C10H13ClO3 — CID 171861659

IUPAC3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
SMILESCc1cccc(O)c1C(O)C(O)CCl
InChIInChI=1S/C10H13ClO3/c1-6-3-2-4-7(12)9(6)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3
InChIKeyVAIGKABGEXSHQG-UHFFFAOYSA-N
MW216.66 g/mol
LogP1.33
Rot. Bonds3

About 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol

3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol (PubChem CID 171861659) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
PubChem CID171861659
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
SMILESCc1cccc(O)c1C(O)C(O)CCl
InChIInChI=1S/C10H13ClO3/c1-6-3-2-4-7(12)9(6)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3
InChIKeyVAIGKABGEXSHQG-UHFFFAOYSA-N
XLogP1.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
(1R)-1-(2-hydroxy-6-methylphenyl)ethane-1,2-diol
CID 162967922
3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol
CID 171863166
2-amino-1-(2-hydroxy-6-methylphenyl)butane-1,4-diol
CID 112717400
2-[(1R)-1-aminopropyl]-3-methylphenol
CID 130648593
2-[hydroxy(phenyl)methyl]-3-methylphenol
CID 54494463
2-(1-ethoxyethyl)-3-methylphenol
CID 67321462
4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol
CID 171891540
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863325

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol (CID 171861659) is 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol is Cc1cccc(O)c1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol?
The InChIKey is VAIGKABGEXSHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-6-3-2-4-7(12)9(6)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3.
What are the key properties of 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol?
3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol has a molecular weight of 216.66 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol is sourced from PubChem (CID 171861659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).