6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide

C13H11Br2NO3 — CID 90645389

IUPAC6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide
SMILESCC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C13H11Br2NO3/c1-6(2)16-12(17)9-4-7-3-8(14)5-10(15)11(7)19-13(9)18/h3-6H,1-2H3,(H,16,17)
InChIKeyHTWDVQUHESBCJB-UHFFFAOYSA-N
MW389.04 g/mol
LogP3.46
Rot. Bonds2

About 6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide

6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide (PubChem CID 90645389) has the molecular formula C13H11Br2NO3 and a molecular weight of 389.04 g/mol. Its IUPAC name is 6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide
PubChem CID90645389
Molecular FormulaC13H11Br2NO3
Molecular Weight389.04 g/mol
Exact Mass386.91
IUPAC Name6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide
SMILESCC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C13H11Br2NO3/c1-6(2)16-12(17)9-4-7-3-8(14)5-10(15)11(7)19-13(9)18/h3-6H,1-2H3,(H,16,17)
InChIKeyHTWDVQUHESBCJB-UHFFFAOYSA-N
XLogP3.46
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.04
LogP ≤ 53.46
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-2-oxo-N-propan-2-ylchromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide (CID 90645389) is 6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide is CC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide?
The InChIKey is HTWDVQUHESBCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO3/c1-6(2)16-12(17)9-4-7-3-8(14)5-10(15)11(7)19-13(9)18/h3-6H,1-2H3,(H,16,17).
What are the key properties of 6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide?
6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide has a molecular weight of 389.04 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide is sourced from PubChem (CID 90645389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).