3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide

C17H12BrNO3 — CID 2675737

IUPAC3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3cccc(Br)c3)ccc12
InChIInChI=1S/C17H12BrNO3/c1-10-7-16(20)22-15-9-13(5-6-14(10)15)19-17(21)11-3-2-4-12(18)8-11/h2-9H,1H3,(H,19,21)
InChIKeyDKXLQYVXEXBDNJ-UHFFFAOYSA-N
MW358.19 g/mol
LogP4.12
Rot. Bonds2

About 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide

3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide (PubChem CID 2675737) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
PubChem CID2675737
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3cccc(Br)c3)ccc12
InChIInChI=1S/C17H12BrNO3/c1-10-7-16(20)22-15-9-13(5-6-14(10)15)19-17(21)11-3-2-4-12(18)8-11/h2-9H,1H3,(H,19,21)
InChIKeyDKXLQYVXEXBDNJ-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 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide?
The IUPAC name of 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide (CID 2675737) is 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide?
The canonical SMILES for 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide is Cc1cc(=O)oc2cc(NC(=O)c3cccc(Br)c3)ccc12.
What is the InChIKey of 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide?
The InChIKey is DKXLQYVXEXBDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-10-7-16(20)22-15-9-13(5-6-14(10)15)19-17(21)11-3-2-4-12(18)8-11/h2-9H,1H3,(H,19,21).
What are the key properties of 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide?
3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide 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 3-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide is sourced from PubChem (CID 2675737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).