6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide

C14H13Br2NO3 — CID 90645390

IUPAC6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide
SMILESCCC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C14H13Br2NO3/c1-3-7(2)17-13(18)10-5-8-4-9(15)6-11(16)12(8)20-14(10)19/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyZJEVOUZXTOSBOY-UHFFFAOYSA-N
MW403.07 g/mol
LogP3.85
Rot. Bonds3

About 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide

6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide (PubChem CID 90645390) has the molecular formula C14H13Br2NO3 and a molecular weight of 403.07 g/mol. Its IUPAC name is 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide
PubChem CID90645390
Molecular FormulaC14H13Br2NO3
Molecular Weight403.07 g/mol
Exact Mass400.93
IUPAC Name6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide
SMILESCCC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C14H13Br2NO3/c1-3-7(2)17-13(18)10-5-8-4-9(15)6-11(16)12(8)20-14(10)19/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyZJEVOUZXTOSBOY-UHFFFAOYSA-N
XLogP3.85
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.07
LogP ≤ 53.85
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 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide (CID 90645390) is 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide is CCC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide?
The InChIKey is ZJEVOUZXTOSBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO3/c1-3-7(2)17-13(18)10-5-8-4-9(15)6-11(16)12(8)20-14(10)19/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide?
6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide has a molecular weight of 403.07 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 90645390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).