2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione

C16H19BrO2 — CID 156849566

IUPAC2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione
SMILESO=C1CC(CCCCCCBr)C(=O)c2ccccc21
InChIInChI=1S/C16H19BrO2/c17-10-6-2-1-3-7-12-11-15(18)13-8-4-5-9-14(13)16(12)19/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyRDPIXOCOLMISQH-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.42
Rot. Bonds6

About 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione

2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione (PubChem CID 156849566) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione
PubChem CID156849566
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione
SMILESO=C1CC(CCCCCCBr)C(=O)c2ccccc21
InChIInChI=1S/C16H19BrO2/c17-10-6-2-1-3-7-12-11-15(18)13-8-4-5-9-14(13)16(12)19/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyRDPIXOCOLMISQH-UHFFFAOYSA-N
XLogP4.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromohexyl)-2,3-dihydrochromen-4-one
CID 175067036
2-(5-aminopentyl)-2,3-dihydroinden-1-one
CID 23389014
3-(bromomethyl)-2,3-dihydroinden-1-one
CID 10799200
2-(2-fluoroethyl)-2,3-dihydroinden-1-one
CID 80695760
5-(6-bromohexyl)-2-phenyl-1,3-dioxane
CID 58676112
3-(5-bromopentyl)azetidin-2-one
CID 170566275
(2R)-2-pentyl-2,3-dihydro-1H-quinolin-4-one
CID 53304941
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid
CID 18623264
2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one
CID 86204253
2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one
CID 70527220
(2R)-2-[[(2R)-3-oxo-1,2-dihydroinden-2-yl]methyl]-2,3-dihydroinden-1-one
CID 910021

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione?
The IUPAC name of 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione (CID 156849566) is 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione?
The canonical SMILES for 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione is O=C1CC(CCCCCCBr)C(=O)c2ccccc21.
What is the InChIKey of 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione?
The InChIKey is RDPIXOCOLMISQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c17-10-6-2-1-3-7-12-11-15(18)13-8-4-5-9-14(13)16(12)19/h4-5,8-9,12H,1-3,6-7,10-11H2.
What are the key properties of 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione?
2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione has a molecular weight of 323.23 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexyl)-2,3-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 156849566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).