2-bromo-1-pyren-1-ylpropan-1-one

C19H13BrO — CID 87512368

IUPAC2-bromo-1-pyren-1-ylpropan-1-one
SMILESCC(Br)C(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H13BrO/c1-11(20)19(21)16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-11H,1H3
InChIKeyKGRRKXITVNXZOI-UHFFFAOYSA-N
MW337.22 g/mol
LogP5.55
Rot. Bonds2

About 2-bromo-1-pyren-1-ylpropan-1-one

2-bromo-1-pyren-1-ylpropan-1-one (PubChem CID 87512368) has the molecular formula C19H13BrO and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-bromo-1-pyren-1-ylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-pyren-1-ylpropan-1-one
PubChem CID87512368
Molecular FormulaC19H13BrO
Molecular Weight337.22 g/mol
Exact Mass336.01
IUPAC Name2-bromo-1-pyren-1-ylpropan-1-one
SMILESCC(Br)C(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H13BrO/c1-11(20)19(21)16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-11H,1H3
InChIKeyKGRRKXITVNXZOI-UHFFFAOYSA-N
XLogP5.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.22
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

pyrene-1-carbonyl bromide
CID 175286492
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene
CID 159155150
1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620
3-pyren-1-ylbutan-2-one
CID 129287617
(4-methoxyphenyl)-pyren-1-ylmethanone
CID 23069494
methyl 3-pyren-1-ylbut-2-enoate
CID 3297652
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one
CID 130784586
2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-pyren-1-ylpropan-1-one?
The IUPAC name of 2-bromo-1-pyren-1-ylpropan-1-one (CID 87512368) is 2-bromo-1-pyren-1-ylpropan-1-one.
What is the SMILES notation for 2-bromo-1-pyren-1-ylpropan-1-one?
The canonical SMILES for 2-bromo-1-pyren-1-ylpropan-1-one is CC(Br)C(=O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-bromo-1-pyren-1-ylpropan-1-one?
The InChIKey is KGRRKXITVNXZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO/c1-11(20)19(21)16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-11H,1H3.
What are the key properties of 2-bromo-1-pyren-1-ylpropan-1-one?
2-bromo-1-pyren-1-ylpropan-1-one has a molecular weight of 337.22 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-pyren-1-ylpropan-1-one is sourced from PubChem (CID 87512368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).