1-anthracen-9-yl-4-bromobutan-1-one

C18H15BrO — CID 146005094

IUPAC1-anthracen-9-yl-4-bromobutan-1-one
SMILESO=C(CCCBr)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H15BrO/c19-11-5-10-17(20)18-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)18/h1-4,6-9,12H,5,10-11H2
InChIKeyVQOUOTVFWZGHFT-UHFFFAOYSA-N
MW327.22 g/mol
LogP5.35
Rot. Bonds4

About 1-anthracen-9-yl-4-bromobutan-1-one

1-anthracen-9-yl-4-bromobutan-1-one (PubChem CID 146005094) has the molecular formula C18H15BrO and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-anthracen-9-yl-4-bromobutan-1-one.

Molecular Properties

Compound Name1-anthracen-9-yl-4-bromobutan-1-one
PubChem CID146005094
Molecular FormulaC18H15BrO
Molecular Weight327.22 g/mol
Exact Mass326.03
IUPAC Name1-anthracen-9-yl-4-bromobutan-1-one
SMILESO=C(CCCBr)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H15BrO/c19-11-5-10-17(20)18-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)18/h1-4,6-9,12H,5,10-11H2
InChIKeyVQOUOTVFWZGHFT-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.22
LogP ≤ 55.35
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-4-bromobutan-1-one?
The IUPAC name of 1-anthracen-9-yl-4-bromobutan-1-one (CID 146005094) is 1-anthracen-9-yl-4-bromobutan-1-one.
What is the SMILES notation for 1-anthracen-9-yl-4-bromobutan-1-one?
The canonical SMILES for 1-anthracen-9-yl-4-bromobutan-1-one is O=C(CCCBr)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-4-bromobutan-1-one?
The InChIKey is VQOUOTVFWZGHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO/c19-11-5-10-17(20)18-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)18/h1-4,6-9,12H,5,10-11H2.
What are the key properties of 1-anthracen-9-yl-4-bromobutan-1-one?
1-anthracen-9-yl-4-bromobutan-1-one has a molecular weight of 327.22 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-4-bromobutan-1-one is sourced from PubChem (CID 146005094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).