6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide

C16H8Br2ClNO3 — CID 1111841

IUPAC6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C16H8Br2ClNO3/c17-9-5-8-6-12(16(22)23-14(8)13(18)7-9)15(21)20-11-3-1-10(19)2-4-11/h1-7H,(H,20,21)
InChIKeyUNYRVOXYQFJIQN-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.22
Rot. Bonds2

About 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide

6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide (PubChem CID 1111841) has the molecular formula C16H8Br2ClNO3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide
PubChem CID1111841
Molecular FormulaC16H8Br2ClNO3
Molecular Weight457.51 g/mol
Exact Mass454.86
IUPAC Name6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C16H8Br2ClNO3/c17-9-5-8-6-12(16(22)23-14(8)13(18)7-9)15(21)20-11-3-1-10(19)2-4-11/h1-7H,(H,20,21)
InChIKeyUNYRVOXYQFJIQN-UHFFFAOYSA-N
XLogP5.22
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 1111870
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 19133078
6,8-dichloro-2-oxo-N-(4-sulfamoylphenyl)chromene-3-carboxamide
CID 1318003
6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide
CID 21240116
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide
CID 90545007
6,8-dibromo-N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-2-oxochromene-3-carboxamide
CID 3753129
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide
CID 43991325
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one
CID 42533826
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide (CID 1111841) is 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide?
The InChIKey is UNYRVOXYQFJIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2ClNO3/c17-9-5-8-6-12(16(22)23-14(8)13(18)7-9)15(21)20-11-3-1-10(19)2-4-11/h1-7H,(H,20,21).
What are the key properties of 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide?
6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1111841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).