N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide

C13H8BrCl2NO4 — CID 14039271

IUPACN-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide
SMILESO=C(CNC(=O)C(Cl)Cl)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C13H8BrCl2NO4/c14-7-1-2-10-6(3-7)4-8(13(20)21-10)9(18)5-17-12(19)11(15)16/h1-4,11H,5H2,(H,17,19)
InChIKeyNBQGLOZHHFVTFT-UHFFFAOYSA-N
MW393.02 g/mol
LogP2.66
Rot. Bonds4

About N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide

N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide (PubChem CID 14039271) has the molecular formula C13H8BrCl2NO4 and a molecular weight of 393.02 g/mol. Its IUPAC name is N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide
PubChem CID14039271
Molecular FormulaC13H8BrCl2NO4
Molecular Weight393.02 g/mol
Exact Mass390.90
IUPAC NameN-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide
SMILESO=C(CNC(=O)C(Cl)Cl)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C13H8BrCl2NO4/c14-7-1-2-10-6(3-7)4-8(13(20)21-10)9(18)5-17-12(19)11(15)16/h1-4,11H,5H2,(H,17,19)
InChIKeyNBQGLOZHHFVTFT-UHFFFAOYSA-N
XLogP2.66
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.02
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-azidoacetyl)-6-bromochromen-2-one
CID 11472323
ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
CID 3769308
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
6-bromo-N'-(2-chlorobenzoyl)-2-oxochromene-3-carbohydrazide
CID 19133244
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide
CID 2090696
6-bromo-2-oxo-N-(3-phenylpropyl)chromene-3-carboxamide
CID 3816186
6-bromo-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 5417935
[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate
CID 100953043
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide?
The IUPAC name of N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide (CID 14039271) is N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide.
What is the SMILES notation for N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide?
The canonical SMILES for N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide is O=C(CNC(=O)C(Cl)Cl)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide?
The InChIKey is NBQGLOZHHFVTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NO4/c14-7-1-2-10-6(3-7)4-8(13(20)21-10)9(18)5-17-12(19)11(15)16/h1-4,11H,5H2,(H,17,19).
What are the key properties of N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide?
N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide has a molecular weight of 393.02 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide is sourced from PubChem (CID 14039271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).