2-bromo-1-(4,6-dihydropyren-1-yl)ethanone

C18H13BrO — CID 139250452

IUPAC2-bromo-1-(4,6-dihydropyren-1-yl)ethanone
SMILESO=C(CBr)c1ccc2c3c4c(ccc13)C=CCC4=CC2
InChIInChI=1S/C18H13BrO/c19-10-16(20)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1,3-4,6-9H,2,5,10H2
InChIKeyHXNHIRYDXJLCPM-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.77
Rot. Bonds2

About 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone

2-bromo-1-(4,6-dihydropyren-1-yl)ethanone (PubChem CID 139250452) has the molecular formula C18H13BrO and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4,6-dihydropyren-1-yl)ethanone
PubChem CID139250452
Molecular FormulaC18H13BrO
Molecular Weight325.21 g/mol
Exact Mass324.01
IUPAC Name2-bromo-1-(4,6-dihydropyren-1-yl)ethanone
SMILESO=C(CBr)c1ccc2c3c4c(ccc13)C=CCC4=CC2
InChIInChI=1S/C18H13BrO/c19-10-16(20)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1,3-4,6-9H,2,5,10H2
InChIKeyHXNHIRYDXJLCPM-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone (CID 139250452) is 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone is O=C(CBr)c1ccc2c3c4c(ccc13)C=CCC4=CC2.
What is the InChIKey of 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone?
The InChIKey is HXNHIRYDXJLCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO/c19-10-16(20)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1,3-4,6-9H,2,5,10H2.
What are the key properties of 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone?
2-bromo-1-(4,6-dihydropyren-1-yl)ethanone has a molecular weight of 325.21 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4,6-dihydropyren-1-yl)ethanone is sourced from PubChem (CID 139250452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).