3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol

C10H11ClO2 — CID 84668554

IUPAC3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESOc1c(Cl)cc2c(c1O)CCCC2
InChIInChI=1S/C10H11ClO2/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h5,12-13H,1-4H2
InChIKeyOMWRBIPPTCFLNI-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.63
Rot. Bonds

About 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol

3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 84668554) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID84668554
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESOc1c(Cl)cc2c(c1O)CCCC2
InChIInChI=1S/C10H11ClO2/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h5,12-13H,1-4H2
InChIKeyOMWRBIPPTCFLNI-UHFFFAOYSA-N
XLogP2.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 84668554) is 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol is Oc1c(Cl)cc2c(c1O)CCCC2.
What is the InChIKey of 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is OMWRBIPPTCFLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h5,12-13H,1-4H2.
What are the key properties of 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol?
3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 198.65 g/mol, XLogP of 2.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 84668554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).