3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one

C14H13BrO2 — CID 83969977

IUPAC3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one
SMILESCC(=O)C(Br)Cc1cccc2c(O)cccc12
InChIInChI=1S/C14H13BrO2/c1-9(16)13(15)8-10-4-2-6-12-11(10)5-3-7-14(12)17/h2-7,13,17H,8H2,1H3
InChIKeyVHEQIFINPVNKHK-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.44
Rot. Bonds3

About 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one

3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one (PubChem CID 83969977) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one.

Molecular Properties

Compound Name3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one
PubChem CID83969977
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Name3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one
SMILESCC(=O)C(Br)Cc1cccc2c(O)cccc12
InChIInChI=1S/C14H13BrO2/c1-9(16)13(15)8-10-4-2-6-12-11(10)5-3-7-14(12)17/h2-7,13,17H,8H2,1H3
InChIKeyVHEQIFINPVNKHK-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one?
The IUPAC name of 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one (CID 83969977) is 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one.
What is the SMILES notation for 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one?
The canonical SMILES for 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one is CC(=O)C(Br)Cc1cccc2c(O)cccc12.
What is the InChIKey of 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one?
The InChIKey is VHEQIFINPVNKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2/c1-9(16)13(15)8-10-4-2-6-12-11(10)5-3-7-14(12)17/h2-7,13,17H,8H2,1H3.
What are the key properties of 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one?
3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one has a molecular weight of 293.16 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one is sourced from PubChem (CID 83969977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).