6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide

C14H14BrNO3 — CID 790221

IUPAC6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H14BrNO3/c1-3-16(4-2)13(17)11-8-9-7-10(15)5-6-12(9)19-14(11)18/h5-8H,3-4H2,1-2H3
InChIKeyNLQJWVSQQYDIJO-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.04
Rot. Bonds3

About 6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide

6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide (PubChem CID 790221) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide
PubChem CID790221
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H14BrNO3/c1-3-16(4-2)13(17)11-8-9-7-10(15)5-6-12(9)19-14(11)18/h5-8H,3-4H2,1-2H3
InChIKeyNLQJWVSQQYDIJO-UHFFFAOYSA-N
XLogP3.04
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.04
H-Bond Donors ≤ 50
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,N-diethyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide (CID 790221) is 6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide is CCN(CC)C(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide?
The InChIKey is NLQJWVSQQYDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-16(4-2)13(17)11-8-9-7-10(15)5-6-12(9)19-14(11)18/h5-8H,3-4H2,1-2H3.
What are the key properties of 6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide?
6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide has a molecular weight of 324.17 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-diethyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 790221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).