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

C10H9BrO — CID 143469044

IUPAC4-bromo-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1Cc2ccccc2C(Br)C1
InChIInChI=1S/C10H9BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-4,10H,5-6H2
InChIKeyIDCOAVGJSHZIFZ-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.64
Rot. Bonds

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

4-bromo-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 143469044) has the molecular formula C10H9BrO and a molecular weight of 225.08 g/mol. Its IUPAC name is 4-bromo-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name4-bromo-3,4-dihydro-1H-naphthalen-2-one
PubChem CID143469044
Molecular FormulaC10H9BrO
Molecular Weight225.08 g/mol
Exact Mass223.98
IUPAC Name4-bromo-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1Cc2ccccc2C(Br)C1
InChIInChI=1S/C10H9BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-4,10H,5-6H2
InChIKeyIDCOAVGJSHZIFZ-UHFFFAOYSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 68625742
4-iodo-3,4-dihydro-1H-naphthalen-2-one
CID 138626469
3-bromo-2,3-dihydroinden-1-one
CID 11745912
1,3-dibromo-1,2,3,4-tetrahydronaphthalene
CID 3023387
ethane;4-(3-methylphenyl)-3,4-dihydro-1H-naphthalen-2-one
CID 166479863
1-bromo-3-methyl-1,2,3,4-tetrahydronaphthalene
CID 78952250
CID 58620221
CID 58620221
ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one
CID 91439303
ethane;1-methyl-1,3-dihydroinden-2-one
CID 91072401
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3702529
(1R,4S)-1,4-dibromo-1,2,3,4-tetrahydronaphthalene
CID 45356914

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 4-bromo-3,4-dihydro-1H-naphthalen-2-one (CID 143469044) is 4-bromo-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 4-bromo-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 4-bromo-3,4-dihydro-1H-naphthalen-2-one is O=C1Cc2ccccc2C(Br)C1.
What is the InChIKey of 4-bromo-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is IDCOAVGJSHZIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/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-bromo-3,4-dihydro-1H-naphthalen-2-one?
4-bromo-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 225.08 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 143469044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).