3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol

C10H12Cl2O3 — CID 171861934

IUPAC3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
SMILESOCc1cc(C(O)C(O)CCl)ccc1Cl
InChIInChI=1S/C10H12Cl2O3/c11-4-9(14)10(15)6-1-2-8(12)7(3-6)5-13/h1-3,9-10,13-15H,4-5H2
InChIKeyXHCNUBQPPFAWCE-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.47
Rot. Bonds4

About 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol

3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol (PubChem CID 171861934) has the molecular formula C10H12Cl2O3 and a molecular weight of 251.11 g/mol. Its IUPAC name is 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
PubChem CID171861934
Molecular FormulaC10H12Cl2O3
Molecular Weight251.11 g/mol
Exact Mass250.02
IUPAC Name3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
SMILESOCc1cc(C(O)C(O)CCl)ccc1Cl
InChIInChI=1S/C10H12Cl2O3/c11-4-9(14)10(15)6-1-2-8(12)7(3-6)5-13/h1-3,9-10,13-15H,4-5H2
InChIKeyXHCNUBQPPFAWCE-UHFFFAOYSA-N
XLogP1.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.47
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

4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170827885
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
CID 171894337
3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170825863
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
3-chloro-1-(4-chloroquinolin-7-yl)propane-1,2-diol
CID 171862802
3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170823809
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
(2R)-1-(3,4-dichlorophenyl)butane-1,2-diol
CID 140978275

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol (CID 171861934) is 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol is OCc1cc(C(O)C(O)CCl)ccc1Cl.
What is the InChIKey of 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol?
The InChIKey is XHCNUBQPPFAWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O3/c11-4-9(14)10(15)6-1-2-8(12)7(3-6)5-13/h1-3,9-10,13-15H,4-5H2.
What are the key properties of 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol?
3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol has a molecular weight of 251.11 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171861934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).