3-(3,3-dichloropropyl)benzene-1,2-diol

C9H10Cl2O2 — CID 154435171

IUPAC3-(3,3-dichloropropyl)benzene-1,2-diol
SMILESOc1cccc(CCC(Cl)Cl)c1O
InChIInChI=1S/C9H10Cl2O2/c10-8(11)5-4-6-2-1-3-7(12)9(6)13/h1-3,8,12-13H,4-5H2
InChIKeyCMLWDPBJHWRRGZ-UHFFFAOYSA-N
MW221.08 g/mol
LogP2.83
Rot. Bonds3

About 3-(3,3-dichloropropyl)benzene-1,2-diol

3-(3,3-dichloropropyl)benzene-1,2-diol (PubChem CID 154435171) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is 3-(3,3-dichloropropyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(3,3-dichloropropyl)benzene-1,2-diol
PubChem CID154435171
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name3-(3,3-dichloropropyl)benzene-1,2-diol
SMILESOc1cccc(CCC(Cl)Cl)c1O
InChIInChI=1S/C9H10Cl2O2/c10-8(11)5-4-6-2-1-3-7(12)9(6)13/h1-3,8,12-13H,4-5H2
InChIKeyCMLWDPBJHWRRGZ-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 3-(3,3-dichloropropyl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3-dichloropropyl)naphthalene
CID 54458566
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
3-(8,8-diiodooctyl)benzene-1,2-diol
CID 154435592
3-[(3R)-3-hydroxy-3-pyridin-2-ylpropyl]benzene-1,2-diol
CID 129382233
benzene-1,2,3-triol
CID 87074018
3-(2,2-dihydroxyethyl)benzene-1,2-diol
CID 70364634
3-(4-fluorobutyl)benzene-1,2-diol
CID 68899588
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
CID 154435260
benzene-1,2,3-triol;bismuthane
CID 174447840
phosphoric acid;3-propylbenzene-1,2-diol
CID 174603816
3-[3-(methylamino)propyl]benzene-1,2-diol
CID 84732350
3-(2,2-diphenylethyl)benzene-1,2-diol
CID 141315121

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dichloropropyl)benzene-1,2-diol?
The IUPAC name of 3-(3,3-dichloropropyl)benzene-1,2-diol (CID 154435171) is 3-(3,3-dichloropropyl)benzene-1,2-diol.
What is the SMILES notation for 3-(3,3-dichloropropyl)benzene-1,2-diol?
The canonical SMILES for 3-(3,3-dichloropropyl)benzene-1,2-diol is Oc1cccc(CCC(Cl)Cl)c1O.
What is the InChIKey of 3-(3,3-dichloropropyl)benzene-1,2-diol?
The InChIKey is CMLWDPBJHWRRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c10-8(11)5-4-6-2-1-3-7(12)9(6)13/h1-3,8,12-13H,4-5H2.
What are the key properties of 3-(3,3-dichloropropyl)benzene-1,2-diol?
3-(3,3-dichloropropyl)benzene-1,2-diol has a molecular weight of 221.08 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dichloropropyl)benzene-1,2-diol is sourced from PubChem (CID 154435171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).