5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate

C17H8Br2NO5- — CID 6989800

IUPAC5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
SMILESO=C([O-])c1cc(Br)ccc1NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H9Br2NO5/c18-9-2-4-14-8(5-9)6-12(17(24)25-14)15(21)20-13-3-1-10(19)7-11(13)16(22)23/h1-7H,(H,20,21)(H,22,23)/p-1
InChIKeyMYAUZRQGIOGPHH-UHFFFAOYSA-M
MW466.06 g/mol
LogP2.93
Rot. Bonds3

About 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate

5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate (PubChem CID 6989800) has the molecular formula C17H8Br2NO5- and a molecular weight of 466.06 g/mol. Its IUPAC name is 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
PubChem CID6989800
Molecular FormulaC17H8Br2NO5-
Molecular Weight466.06 g/mol
Exact Mass463.88
IUPAC Name5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
SMILESO=C([O-])c1cc(Br)ccc1NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H9Br2NO5/c18-9-2-4-14-8(5-9)6-12(17(24)25-14)15(21)20-13-3-1-10(19)7-11(13)16(22)23/h1-7H,(H,20,21)(H,22,23)/p-1
InChIKeyMYAUZRQGIOGPHH-UHFFFAOYSA-M
XLogP2.93
TPSA99.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.06
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 19171684
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide
CID 100795022
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
6-bromo-N'-(2-chlorobenzoyl)-2-oxochromene-3-carbohydrazide
CID 19133244
6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 2102409
N'-(6-bromo-2-oxochromene-3-carbonyl)pyridine-4-carbohydrazide
CID 1039196
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide
CID 1246809
6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide
CID 16645643

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate?
The IUPAC name of 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate (CID 6989800) is 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate?
The canonical SMILES for 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate is O=C([O-])c1cc(Br)ccc1NC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate?
The InChIKey is MYAUZRQGIOGPHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H9Br2NO5/c18-9-2-4-14-8(5-9)6-12(17(24)25-14)15(21)20-13-3-1-10(19)7-11(13)16(22)23/h1-7H,(H,20,21)(H,22,23)/p-1.
What are the key properties of 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate?
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate has a molecular weight of 466.06 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 6989800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).