6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide

C14H14BrNO4 — CID 3140847

IUPAC6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
SMILESCOCCCNC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H14BrNO4/c1-19-6-2-5-16-13(17)11-8-9-7-10(15)3-4-12(9)20-14(11)18/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)
InChIKeyWEJJKQUHSPOBPE-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.32
Rot. Bonds5

About 6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide

6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide (PubChem CID 3140847) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
PubChem CID3140847
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
SMILESCOCCCNC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H14BrNO4/c1-19-6-2-5-16-13(17)11-8-9-7-10(15)3-4-12(9)20-14(11)18/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)
InChIKeyWEJJKQUHSPOBPE-UHFFFAOYSA-N
XLogP2.32
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.32
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-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide (CID 3140847) is 6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide is COCCCNC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide?
The InChIKey is WEJJKQUHSPOBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-19-6-2-5-16-13(17)11-8-9-7-10(15)3-4-12(9)20-14(11)18/h3-4,7-8H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide?
6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide has a molecular weight of 340.17 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 3140847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).