8-bromo-3-diethoxyphosphorylchromen-2-one

C13H14BrO5P — CID 134912277

IUPAC8-bromo-3-diethoxyphosphorylchromen-2-one
SMILESCCOP(=O)(OCC)c1cc2cccc(Br)c2oc1=O
InChIInChI=1S/C13H14BrO5P/c1-3-17-20(16,18-4-2)11-8-9-6-5-7-10(14)12(9)19-13(11)15/h5-8H,3-4H2,1-2H3
InChIKeyJINQNLMZTNTOGZ-UHFFFAOYSA-N
MW361.13 g/mol
LogP3.45
Rot. Bonds5

About 8-bromo-3-diethoxyphosphorylchromen-2-one

8-bromo-3-diethoxyphosphorylchromen-2-one (PubChem CID 134912277) has the molecular formula C13H14BrO5P and a molecular weight of 361.13 g/mol. Its IUPAC name is 8-bromo-3-diethoxyphosphorylchromen-2-one.

Molecular Properties

Compound Name8-bromo-3-diethoxyphosphorylchromen-2-one
PubChem CID134912277
Molecular FormulaC13H14BrO5P
Molecular Weight361.13 g/mol
Exact Mass359.98
IUPAC Name8-bromo-3-diethoxyphosphorylchromen-2-one
SMILESCCOP(=O)(OCC)c1cc2cccc(Br)c2oc1=O
InChIInChI=1S/C13H14BrO5P/c1-3-17-20(16,18-4-2)11-8-9-6-5-7-10(14)12(9)19-13(11)15/h5-8H,3-4H2,1-2H3
InChIKeyJINQNLMZTNTOGZ-UHFFFAOYSA-N
XLogP3.45
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.13
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphorylchromen-2-one
CID 11323513
ethyl 8-bromo-2-oxochromene-3-carboxylate
CID 118281896
7-bromo-2-(bromomethyl)-1-benzofuran
CID 103818929
1,2-dichloro-3-diethoxyphosphorylbenzene
CID 166609863
(7-bromo-1-benzofuran-2-yl)methanamine
CID 61389824
7-bromo-2-(chloromethyl)-1-benzofuran
CID 103027295
1-(7-bromo-1-benzofuran-2-yl)-2-methoxyethanamine
CID 105165713
2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
CID 166609883
1-bromo-2-chloro-4-diethoxyphosphorylbenzene
CID 166609988
8-ethoxy-2-oxochromene-3-sulfonamide
CID 164628509
1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
CID 166610014
1-(7-bromo-1-benzofuran-2-yl)-N-ethyl-2-methylpropan-1-amine
CID 65438864

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-diethoxyphosphorylchromen-2-one?
The IUPAC name of 8-bromo-3-diethoxyphosphorylchromen-2-one (CID 134912277) is 8-bromo-3-diethoxyphosphorylchromen-2-one.
What is the SMILES notation for 8-bromo-3-diethoxyphosphorylchromen-2-one?
The canonical SMILES for 8-bromo-3-diethoxyphosphorylchromen-2-one is CCOP(=O)(OCC)c1cc2cccc(Br)c2oc1=O.
What is the InChIKey of 8-bromo-3-diethoxyphosphorylchromen-2-one?
The InChIKey is JINQNLMZTNTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrO5P/c1-3-17-20(16,18-4-2)11-8-9-6-5-7-10(14)12(9)19-13(11)15/h5-8H,3-4H2,1-2H3.
What are the key properties of 8-bromo-3-diethoxyphosphorylchromen-2-one?
8-bromo-3-diethoxyphosphorylchromen-2-one has a molecular weight of 361.13 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-diethoxyphosphorylchromen-2-one is sourced from PubChem (CID 134912277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).