6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide

C17H11Br2NO3 — CID 1104479

IUPAC6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(Br)c1
InChIInChI=1S/C17H11Br2NO3/c1-9-2-4-14(13(19)6-9)20-16(21)12-8-10-7-11(18)3-5-15(10)23-17(12)22/h2-8H,1H3,(H,20,21)
InChIKeyRIZZLZBCTQWREO-UHFFFAOYSA-N
MW437.09 g/mol
LogP4.88
Rot. Bonds2

About 6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide

6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 1104479) has the molecular formula C17H11Br2NO3 and a molecular weight of 437.09 g/mol. Its IUPAC name is 6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide
PubChem CID1104479
Molecular FormulaC17H11Br2NO3
Molecular Weight437.09 g/mol
Exact Mass434.91
IUPAC Name6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(Br)c1
InChIInChI=1S/C17H11Br2NO3/c1-9-2-4-14(13(19)6-9)20-16(21)12-8-10-7-11(18)3-5-15(10)23-17(12)22/h2-8H,1H3,(H,20,21)
InChIKeyRIZZLZBCTQWREO-UHFFFAOYSA-N
XLogP4.88
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.09
LogP ≤ 54.88
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-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide (CID 1104479) is 6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide is Cc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(Br)c1.
What is the InChIKey of 6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is RIZZLZBCTQWREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2NO3/c1-9-2-4-14(13(19)6-9)20-16(21)12-8-10-7-11(18)3-5-15(10)23-17(12)22/h2-8H,1H3,(H,20,21).
What are the key properties of 6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide?
6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 437.09 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-bromo-4-methylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1104479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).