N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide

C18H16BrN3O5 — CID 22122949

IUPACN-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Br)c(=O)n(C2=CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C18H16BrN3O5/c1-10(23)20-11-6-14(19)17(24)21(9-11)15-8-18(2,3)27-16-5-4-12(22(25)26)7-13(15)16/h4-9H,1-3H3,(H,20,23)
InChIKeyZIUUGJSXVYGFDA-UHFFFAOYSA-N
MW434.25 g/mol
LogP3.54
Rot. Bonds3

About N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide

N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide (PubChem CID 22122949) has the molecular formula C18H16BrN3O5 and a molecular weight of 434.25 g/mol. Its IUPAC name is N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide
PubChem CID22122949
Molecular FormulaC18H16BrN3O5
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC NameN-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Br)c(=O)n(C2=CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C18H16BrN3O5/c1-10(23)20-11-6-14(19)17(24)21(9-11)15-8-18(2,3)27-16-5-4-12(22(25)26)7-13(15)16/h4-9H,1-3H3,(H,20,23)
InChIKeyZIUUGJSXVYGFDA-UHFFFAOYSA-N
XLogP3.54
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122714
1-[2,2-dimethyl-6-(4-nitrobenzoyl)chromen-4-yl]pyridin-2-one
CID 10525140
N-(6-nitro-3H-isoindol-1-yl)acetamide
CID 162026917
N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride
CID 19045389
N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]acetamide
CID 19386875
N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide
CID 15042183
2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carboxamide
CID 14182564
3-(2,2-dimethyl-6-nitrochromen-4-yl)pyridine
CID 18987732
2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194
2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
CID 108743013
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 139649527

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide?
The IUPAC name of N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide (CID 22122949) is N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide.
What is the SMILES notation for N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide?
The canonical SMILES for N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide is CC(=O)Nc1cc(Br)c(=O)n(C2=CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)c1.
What is the InChIKey of N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide?
The InChIKey is ZIUUGJSXVYGFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5/c1-10(23)20-11-6-14(19)17(24)21(9-11)15-8-18(2,3)27-16-5-4-12(22(25)26)7-13(15)16/h4-9H,1-3H3,(H,20,23).
What are the key properties of N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide?
N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide has a molecular weight of 434.25 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide is sourced from PubChem (CID 22122949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).