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

C17H12BrNO3 — CID 1068184

IUPAC6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C17H12BrNO3/c1-10-2-5-13(6-3-10)19-16(20)14-9-11-8-12(18)4-7-15(11)22-17(14)21/h2-9H,1H3,(H,19,20)
InChIKeyKAISEMJFKWORPO-UHFFFAOYSA-N
MW358.19 g/mol
LogP4.12
Rot. Bonds2

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

6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 1068184) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
PubChem CID1068184
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C17H12BrNO3/c1-10-2-5-13(6-3-10)19-16(20)14-9-11-8-12(18)4-7-15(11)22-17(14)21/h2-9H,1H3,(H,19,20)
InChIKeyKAISEMJFKWORPO-UHFFFAOYSA-N
XLogP4.12
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 54.12
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-(4-methylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide (CID 1068184) is 6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide is Cc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is KAISEMJFKWORPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-10-2-5-13(6-3-10)19-16(20)14-9-11-8-12(18)4-7-15(11)22-17(14)21/h2-9H,1H3,(H,19,20).
What are the key properties of 6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide?
6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 358.19 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-methylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1068184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).