6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide

C14H14Br2N2O3 — CID 127037854

IUPAC6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C14H14Br2N2O3/c1-18(2)4-3-17-13(19)10-6-8-5-9(15)7-11(16)12(8)21-14(10)20/h5-7H,3-4H2,1-2H3,(H,17,19)
InChIKeyPWPSUNKGGFFISO-UHFFFAOYSA-N
MW418.09 g/mol
LogP2.61
Rot. Bonds4

About 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide

6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 127037854) has the molecular formula C14H14Br2N2O3 and a molecular weight of 418.09 g/mol. Its IUPAC name is 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
PubChem CID127037854
Molecular FormulaC14H14Br2N2O3
Molecular Weight418.09 g/mol
Exact Mass415.94
IUPAC Name6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C14H14Br2N2O3/c1-18(2)4-3-17-13(19)10-6-8-5-9(15)7-11(16)12(8)21-14(10)20/h5-7H,3-4H2,1-2H3,(H,17,19)
InChIKeyPWPSUNKGGFFISO-UHFFFAOYSA-N
XLogP2.61
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide
CID 2460945
(6-bromo-2-oxochromen-3-yl)-N-(3-methoxypropyl)carboxamide
CID 3140847
(6-bromo-2-oxochromen-3-yl)-N-(methylethyl)carboxamide
CID 719571
6-bromo-N,N-diethyl-2-oxo-2H-chromene-3-carboxamide
CID 790221
6-bromo-3-(1-pyrrolidinylcarbonyl)-2H-chromen-2-one
CID 974497
ethyl 4-(6-bromo-2-oxo-2H-chromene-3-carbonyl)piperazine-1-carboxylate
CID 1045607
6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxo-2H-chromene-3-carboxamide
CID 3242704
6-bromo-N-[2-(dimethylamino)ethyl]-2-oxo-1-benzopyran-3-carboxamide
CID 1245652
N-[2-(dimethylamino)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 899019
6,8-dibromo-3-(1-pyrrolidinylcarbonyl)-2H-chromen-2-one
CID 991781
6,8-Dibromo-3-(morpholine-4-carbonyl)-chromen-2-one
CID 1108245
6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide
CID 90645391

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide (CID 127037854) is 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide is CN(C)CCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is PWPSUNKGGFFISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O3/c1-18(2)4-3-17-13(19)10-6-8-5-9(15)7-11(16)12(8)21-14(10)20/h5-7H,3-4H2,1-2H3,(H,17,19).
What are the key properties of 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 418.09 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 127037854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).