6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide

C14H15BrN2O3 — CID 1245652

IUPAC6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H15BrN2O3/c1-17(2)6-5-16-13(18)11-8-9-7-10(15)3-4-12(9)20-14(11)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)
InChIKeyWNWMIKOZXLLSAK-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.85
Rot. Bonds4

About 6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide

6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 1245652) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
PubChem CID1245652
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H15BrN2O3/c1-17(2)6-5-16-13(18)11-8-9-7-10(15)3-4-12(9)20-14(11)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)
InChIKeyWNWMIKOZXLLSAK-UHFFFAOYSA-N
XLogP1.85
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide (CID 1245652) is 6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide is CN(C)CCNC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is WNWMIKOZXLLSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-17(2)6-5-16-13(18)11-8-9-7-10(15)3-4-12(9)20-14(11)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,18).
What are the key properties of 6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 339.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1245652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).