1-iodo-4-methylnaphthalene-2,3-diol

C11H9IO2 — CID 176847943

IUPAC1-iodo-4-methylnaphthalene-2,3-diol
SMILESCc1c(O)c(O)c(I)c2ccccc12
InChIInChI=1S/C11H9IO2/c1-6-7-4-2-3-5-8(7)9(12)11(14)10(6)13/h2-5,13-14H,1H3
InChIKeyKGFSPSVEVYNGPA-UHFFFAOYSA-N
MW300.10 g/mol
LogP3.16
Rot. Bonds

About 1-iodo-4-methylnaphthalene-2,3-diol

1-iodo-4-methylnaphthalene-2,3-diol (PubChem CID 176847943) has the molecular formula C11H9IO2 and a molecular weight of 300.10 g/mol. Its IUPAC name is 1-iodo-4-methylnaphthalene-2,3-diol.

Molecular Properties

Compound Name1-iodo-4-methylnaphthalene-2,3-diol
PubChem CID176847943
Molecular FormulaC11H9IO2
Molecular Weight300.10 g/mol
Exact Mass299.96
IUPAC Name1-iodo-4-methylnaphthalene-2,3-diol
SMILESCc1c(O)c(O)c(I)c2ccccc12
InChIInChI=1S/C11H9IO2/c1-6-7-4-2-3-5-8(7)9(12)11(14)10(6)13/h2-5,13-14H,1H3
InChIKeyKGFSPSVEVYNGPA-UHFFFAOYSA-N
XLogP3.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 53.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-methylnaphthalene-2,3-diol?
The IUPAC name of 1-iodo-4-methylnaphthalene-2,3-diol (CID 176847943) is 1-iodo-4-methylnaphthalene-2,3-diol.
What is the SMILES notation for 1-iodo-4-methylnaphthalene-2,3-diol?
The canonical SMILES for 1-iodo-4-methylnaphthalene-2,3-diol is Cc1c(O)c(O)c(I)c2ccccc12.
What is the InChIKey of 1-iodo-4-methylnaphthalene-2,3-diol?
The InChIKey is KGFSPSVEVYNGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO2/c1-6-7-4-2-3-5-8(7)9(12)11(14)10(6)13/h2-5,13-14H,1H3.
What are the key properties of 1-iodo-4-methylnaphthalene-2,3-diol?
1-iodo-4-methylnaphthalene-2,3-diol has a molecular weight of 300.10 g/mol, XLogP of 3.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-methylnaphthalene-2,3-diol is sourced from PubChem (CID 176847943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).