4-iodo-3,4-dihydro-1H-naphthalen-2-one

C10H9IO — CID 138626469

IUPAC4-iodo-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1Cc2ccccc2C(I)C1
InChIInChI=1S/C10H9IO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-4,10H,5-6H2
InChIKeyCRVHFZYGEDLZDZ-UHFFFAOYSA-N
MW272.08 g/mol
LogP2.68
Rot. Bonds

About 4-iodo-3,4-dihydro-1H-naphthalen-2-one

4-iodo-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 138626469) has the molecular formula C10H9IO and a molecular weight of 272.08 g/mol. Its IUPAC name is 4-iodo-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name4-iodo-3,4-dihydro-1H-naphthalen-2-one
PubChem CID138626469
Molecular FormulaC10H9IO
Molecular Weight272.08 g/mol
Exact Mass271.97
IUPAC Name4-iodo-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1Cc2ccccc2C(I)C1
InChIInChI=1S/C10H9IO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-4,10H,5-6H2
InChIKeyCRVHFZYGEDLZDZ-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 4-iodo-3,4-dihydro-1H-naphthalen-2-one (CID 138626469) is 4-iodo-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 4-iodo-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 4-iodo-3,4-dihydro-1H-naphthalen-2-one is O=C1Cc2ccccc2C(I)C1.
What is the InChIKey of 4-iodo-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is CRVHFZYGEDLZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-4,10H,5-6H2.
What are the key properties of 4-iodo-3,4-dihydro-1H-naphthalen-2-one?
4-iodo-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 272.08 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 138626469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).