pyrene-1-carbonyl bromide

C17H9BrO — CID 175286492

IUPACpyrene-1-carbonyl bromide
SMILESO=C(Br)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9BrO/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKeyUACGOWFHCKVNIC-UHFFFAOYSA-N
MW309.16 g/mol
LogP5.12
Rot. Bonds1

About pyrene-1-carbonyl bromide

pyrene-1-carbonyl bromide (PubChem CID 175286492) has the molecular formula C17H9BrO and a molecular weight of 309.16 g/mol. Its IUPAC name is pyrene-1-carbonyl bromide.

Molecular Properties

Compound Namepyrene-1-carbonyl bromide
PubChem CID175286492
Molecular FormulaC17H9BrO
Molecular Weight309.16 g/mol
Exact Mass307.98
IUPAC Namepyrene-1-carbonyl bromide
SMILESO=C(Br)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9BrO/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKeyUACGOWFHCKVNIC-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.16
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-pyren-1-ylpropan-1-one
CID 87512368
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
benzyl pyrene-1-carboxylate
CID 71374749
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536
N-cyclohexylpyrene-1-carboxamide
CID 15111774
(4-methoxyphenyl)-pyren-1-ylmethanone
CID 23069494
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one
CID 101097878
pyrene-1,8-dicarbohydrazide
CID 139611940
pyrene-4-carbonyl chloride
CID 71349063
methyl 3-pyren-1-ylbut-2-enoate
CID 3297652
1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione
CID 3770054
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516

Frequently Asked Questions

What is the IUPAC name of pyrene-1-carbonyl bromide?
The IUPAC name of pyrene-1-carbonyl bromide (CID 175286492) is pyrene-1-carbonyl bromide.
What is the SMILES notation for pyrene-1-carbonyl bromide?
The canonical SMILES for pyrene-1-carbonyl bromide is O=C(Br)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyrene-1-carbonyl bromide?
The InChIKey is UACGOWFHCKVNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrO/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H.
What are the key properties of pyrene-1-carbonyl bromide?
pyrene-1-carbonyl bromide has a molecular weight of 309.16 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1-carbonyl bromide is sourced from PubChem (CID 175286492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).