6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide

C14H14BrNO3 — CID 2452099

IUPAC6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H14BrNO3/c1-14(2,3)16-12(17)10-7-8-6-9(15)4-5-11(8)19-13(10)18/h4-7H,1-3H3,(H,16,17)
InChIKeyJRPXEKCDYVXAJR-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.08
Rot. Bonds1

About 6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide

6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide (PubChem CID 2452099) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide
PubChem CID2452099
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H14BrNO3/c1-14(2,3)16-12(17)10-7-8-6-9(15)4-5-11(8)19-13(10)18/h4-7H,1-3H3,(H,16,17)
InChIKeyJRPXEKCDYVXAJR-UHFFFAOYSA-N
XLogP3.08
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.08
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-tert-butyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide (CID 2452099) is 6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide is CC(C)(C)NC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide?
The InChIKey is JRPXEKCDYVXAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-14(2,3)16-12(17)10-7-8-6-9(15)4-5-11(8)19-13(10)18/h4-7H,1-3H3,(H,16,17).
What are the key properties of 6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide?
6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide has a molecular weight of 324.17 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-tert-butyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2452099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).