2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one

C10H11BrO — CID 140991299

IUPAC2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one
SMILESO=C1C2=C(CCC=C2)CCC1Br
InChIInChI=1S/C10H11BrO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h2,4,9H,1,3,5-6H2
InChIKeyRNKIVRVDDCHKKD-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.76
Rot. Bonds

About 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one

2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one (PubChem CID 140991299) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one
PubChem CID140991299
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one
SMILESO=C1C2=C(CCC=C2)CCC1Br
InChIInChI=1S/C10H11BrO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h2,4,9H,1,3,5-6H2
InChIKeyRNKIVRVDDCHKKD-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.76
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

2-Bromo-3-ethenylcyclohex-2-en-1-one
CID 85806954
8-Tetralone
CID 22292548
2-Bromo-1-oxotetrahydronaphthalene
CID 129783134
4,6,7,8-Tetrahydro-5-vinyl-2(3 h)-naphthalenone
CID 129808147
6,6-Dibromo-5-fluoro-2,3,4,5-tetrahydronaphthalen-1-one
CID 172812445
8-Bromo-8-fluoro-2,3,4,7-tetrahydronaphthalen-1-one
CID 176240231
3,4,5,6-Tetrahydronaphthalen-1(2H)-one
CID 14045253
6-Bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one
CID 14795227
8-Bromo-l-benzocyclooctanone
CID 19036866
2-Bromobenzocycloheptan-1-one
CID 21703315
2-Bromo-1-(cyclohex-1-en-1-yl)ethan-1-one
CID 45080960
6,7-dihydro-5H-naphthalen-1-one
CID 56639464

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one (CID 140991299) is 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one is O=C1C2=C(CCC=C2)CCC1Br.
What is the InChIKey of 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one?
The InChIKey is RNKIVRVDDCHKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h2,4,9H,1,3,5-6H2.
What are the key properties of 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one?
2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one has a molecular weight of 227.10 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,5,6-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 140991299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).