6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide

C15H16BrNO3 — CID 2531891

IUPAC6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide
SMILESCCC(C)(C)NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C15H16BrNO3/c1-4-15(2,3)17-13(18)11-8-9-7-10(16)5-6-12(9)20-14(11)19/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyDXIBAUMODPMVHH-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.47
Rot. Bonds3

About 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide

6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 2531891) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide
PubChem CID2531891
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide
SMILESCCC(C)(C)NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C15H16BrNO3/c1-4-15(2,3)17-13(18)11-8-9-7-10(16)5-6-12(9)20-14(11)19/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyDXIBAUMODPMVHH-UHFFFAOYSA-N
XLogP3.47
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide (CID 2531891) is 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide is CCC(C)(C)NC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is DXIBAUMODPMVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-4-15(2,3)17-13(18)11-8-9-7-10(16)5-6-12(9)20-14(11)19/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide?
6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 338.20 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2531891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).