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

C16H7Br2N3O7 — CID 21240116

IUPAC6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C16H7Br2N3O7/c17-8-3-7-4-10(16(23)28-14(7)11(18)5-8)15(22)19-12-2-1-9(20(24)25)6-13(12)21(26)27/h1-6H,(H,19,22)
InChIKeyZHNVGWVRSFMDGK-UHFFFAOYSA-N
MW513.05 g/mol
LogP4.39
Rot. Bonds4

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

6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide (PubChem CID 21240116) has the molecular formula C16H7Br2N3O7 and a molecular weight of 513.05 g/mol. Its IUPAC name is 6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide
PubChem CID21240116
Molecular FormulaC16H7Br2N3O7
Molecular Weight513.05 g/mol
Exact Mass510.87
IUPAC Name6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C16H7Br2N3O7/c17-8-3-7-4-10(16(23)28-14(7)11(18)5-8)15(22)19-12-2-1-9(20(24)25)6-13(12)21(26)27/h1-6H,(H,19,22)
InChIKeyZHNVGWVRSFMDGK-UHFFFAOYSA-N
XLogP4.39
TPSA145.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.05
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 21205557
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide
CID 3306901
6-bromo-8-nitro-2-oxochromene-3-carboxylic acid
CID 21236027
2,4-dibromo-N-(2-fluoro-4-nitrophenyl)benzamide
CID 103886519
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
(2,4-dinitrophenyl)carbamic acid
CID 154114547
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
2,4-dibromo-N-(2-nitrophenyl)benzamide
CID 107951959

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide (CID 21240116) is 6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide?
The InChIKey is ZHNVGWVRSFMDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br2N3O7/c17-8-3-7-4-10(16(23)28-14(7)11(18)5-8)15(22)19-12-2-1-9(20(24)25)6-13(12)21(26)27/h1-6H,(H,19,22).
What are the key properties of 6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide?
6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide has a molecular weight of 513.05 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 21240116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).