2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone

C13H11BrO3 — CID 156502988

IUPAC2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone
SMILESCOc1cc(C(=O)CBr)c(O)c2ccccc12
InChIInChI=1S/C13H11BrO3/c1-17-12-6-10(11(15)7-14)13(16)9-5-3-2-4-8(9)12/h2-6,16H,7H2,1H3
InChIKeyDXBNPXAKXZBLJF-UHFFFAOYSA-N
MW295.13 g/mol
LogP3.13
Rot. Bonds3

About 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone

2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone (PubChem CID 156502988) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone
PubChem CID156502988
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone
SMILESCOc1cc(C(=O)CBr)c(O)c2ccccc12
InChIInChI=1S/C13H11BrO3/c1-17-12-6-10(11(15)7-14)13(16)9-5-3-2-4-8(9)12/h2-6,16H,7H2,1H3
InChIKeyDXBNPXAKXZBLJF-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxynaphthalen-1-ol
CID 12563547
2-bromo-1-(5-fluoro-2-hydroxy-3-methoxyphenyl)ethanone
CID 171020270
2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone
CID 156502627
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
1-hydroxy-4-(2-methoxyethoxy)naphthalene-2-carboxylic acid
CID 23464074
1-hydroxy-4-(2-methoxyphenyl)naphthalene-2-carboxylic acid
CID 174552806
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
1-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117488916
4-methoxy-2-phenoxynaphthalen-1-ol
CID 19872952
2-bromo-1-(3-bromo-2,6-dimethoxyphenyl)ethanone
CID 102137910
1-(4-methoxy-2-methylnaphthalen-1-yl)butan-1-one
CID 154120780

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone (CID 156502988) is 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone is COc1cc(C(=O)CBr)c(O)c2ccccc12.
What is the InChIKey of 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone?
The InChIKey is DXBNPXAKXZBLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3/c1-17-12-6-10(11(15)7-14)13(16)9-5-3-2-4-8(9)12/h2-6,16H,7H2,1H3.
What are the key properties of 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone?
2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone has a molecular weight of 295.13 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone is sourced from PubChem (CID 156502988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).