N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide

C14H12N4O6 — CID 34271913

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1cnc([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C14H12N4O6/c1-8(19)9-2-11-12(24-7-23-11)3-10(9)16-14(20)5-17-4-13(15-6-17)18(21)22/h2-4,6H,5,7H2,1H3,(H,16,20)
InChIKeyQVKHFJSFXRUVBE-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.36
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 34271913) has the molecular formula C14H12N4O6 and a molecular weight of 332.27 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID34271913
Molecular FormulaC14H12N4O6
Molecular Weight332.27 g/mol
Exact Mass332.08
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1cnc([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C14H12N4O6/c1-8(19)9-2-11-12(24-7-23-11)3-10(9)16-14(20)5-17-4-13(15-6-17)18(21)22/h2-4,6H,5,7H2,1H3,(H,16,20)
InChIKeyQVKHFJSFXRUVBE-UHFFFAOYSA-N
XLogP1.36
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-acetamidophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 862879
N-(2-bromo-4-nitrophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 33356171
N-(2,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 690914
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 55576746
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18084854
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18084866
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 3153092
2-[4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30739132
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
CID 926573
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 148712456
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 1439070
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methylpiperidin-1-yl)acetamide
CID 655232

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide (CID 34271913) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide is CC(=O)c1cc2c(cc1NC(=O)Cn1cnc([N+](=O)[O-])c1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is QVKHFJSFXRUVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O6/c1-8(19)9-2-11-12(24-7-23-11)3-10(9)16-14(20)5-17-4-13(15-6-17)18(21)22/h2-4,6H,5,7H2,1H3,(H,16,20).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 332.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 34271913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).