6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide

C13H11Br2NO4 — CID 2460945

IUPAC6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide
SMILESCOCCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C13H11Br2NO4/c1-19-3-2-16-12(17)9-5-7-4-8(14)6-10(15)11(7)20-13(9)18/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyACVDZMPHOIUDFV-UHFFFAOYSA-N
MW405.04 g/mol
LogP2.69
Rot. Bonds4

About 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide

6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide (PubChem CID 2460945) has the molecular formula C13H11Br2NO4 and a molecular weight of 405.04 g/mol. Its IUPAC name is 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide
PubChem CID2460945
Molecular FormulaC13H11Br2NO4
Molecular Weight405.04 g/mol
Exact Mass402.91
IUPAC Name6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide
SMILESCOCCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C13H11Br2NO4/c1-19-3-2-16-12(17)9-5-7-4-8(14)6-10(15)11(7)20-13(9)18/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyACVDZMPHOIUDFV-UHFFFAOYSA-N
XLogP2.69
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.04
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide (CID 2460945) is 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide is COCCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide?
The InChIKey is ACVDZMPHOIUDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO4/c1-19-3-2-16-12(17)9-5-7-4-8(14)6-10(15)11(7)20-13(9)18/h4-6H,2-3H2,1H3,(H,16,17).
What are the key properties of 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide?
6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide has a molecular weight of 405.04 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2460945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).