3-(2-azidoacetyl)-6-bromochromen-2-one

C11H6BrN3O3 — CID 11472323

IUPAC3-(2-azidoacetyl)-6-bromochromen-2-one
SMILES[N-]=[N+]=NCC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C11H6BrN3O3/c12-7-1-2-10-6(3-7)4-8(11(17)18-10)9(16)5-14-15-13/h1-4H,5H2
InChIKeyFEDWLTHIUZONAZ-UHFFFAOYSA-N
MW308.09 g/mol
LogP3.05
Rot. Bonds3

About 3-(2-azidoacetyl)-6-bromochromen-2-one

3-(2-azidoacetyl)-6-bromochromen-2-one (PubChem CID 11472323) has the molecular formula C11H6BrN3O3 and a molecular weight of 308.09 g/mol. Its IUPAC name is 3-(2-azidoacetyl)-6-bromochromen-2-one.

Molecular Properties

Compound Name3-(2-azidoacetyl)-6-bromochromen-2-one
PubChem CID11472323
Molecular FormulaC11H6BrN3O3
Molecular Weight308.09 g/mol
Exact Mass306.96
IUPAC Name3-(2-azidoacetyl)-6-bromochromen-2-one
SMILES[N-]=[N+]=NCC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C11H6BrN3O3/c12-7-1-2-10-6(3-7)4-8(11(17)18-10)9(16)5-14-15-13/h1-4H,5H2
InChIKeyFEDWLTHIUZONAZ-UHFFFAOYSA-N
XLogP3.05
TPSA96.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.09
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide
CID 14039271
6-bromo-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 5417935
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
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6-bromo-2-oxo-N-phenylchromene-3-carboxamide
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6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
6-bromo-N'-(2-chlorobenzoyl)-2-oxochromene-3-carbohydrazide
CID 19133244
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
6-bromo-3-ethylchromen-2-one
CID 53243812
ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
CID 3769308
6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide
CID 1246809
N'-(6-bromo-2-oxochromene-3-carbonyl)pyridine-4-carbohydrazide
CID 1039196

Frequently Asked Questions

What is the IUPAC name of 3-(2-azidoacetyl)-6-bromochromen-2-one?
The IUPAC name of 3-(2-azidoacetyl)-6-bromochromen-2-one (CID 11472323) is 3-(2-azidoacetyl)-6-bromochromen-2-one.
What is the SMILES notation for 3-(2-azidoacetyl)-6-bromochromen-2-one?
The canonical SMILES for 3-(2-azidoacetyl)-6-bromochromen-2-one is [N-]=[N+]=NCC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 3-(2-azidoacetyl)-6-bromochromen-2-one?
The InChIKey is FEDWLTHIUZONAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O3/c12-7-1-2-10-6(3-7)4-8(11(17)18-10)9(16)5-14-15-13/h1-4H,5H2.
What are the key properties of 3-(2-azidoacetyl)-6-bromochromen-2-one?
3-(2-azidoacetyl)-6-bromochromen-2-one has a molecular weight of 308.09 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoacetyl)-6-bromochromen-2-one is sourced from PubChem (CID 11472323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).