2-azido-N-(1,3-benzodioxol-5-yl)acetamide

C9H8N4O3 — CID 52940396

IUPAC2-azido-N-(1,3-benzodioxol-5-yl)acetamide
SMILES[N-]=[N+]=NCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C9H8N4O3/c10-13-11-4-9(14)12-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,12,14)
InChIKeyKTAGRQPCBGVHPL-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.66
Rot. Bonds3

About 2-azido-N-(1,3-benzodioxol-5-yl)acetamide

2-azido-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 52940396) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-azido-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-azido-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID52940396
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name2-azido-N-(1,3-benzodioxol-5-yl)acetamide
SMILES[N-]=[N+]=NCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C9H8N4O3/c10-13-11-4-9(14)12-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,12,14)
InChIKeyKTAGRQPCBGVHPL-UHFFFAOYSA-N
XLogP1.66
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060708
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
2-azido-N-(3-fluoro-4-methylphenyl)acetamide
CID 52940377
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 28713210
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid
CID 861495

Frequently Asked Questions

What is the IUPAC name of 2-azido-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-azido-N-(1,3-benzodioxol-5-yl)acetamide (CID 52940396) is 2-azido-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-azido-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-azido-N-(1,3-benzodioxol-5-yl)acetamide is [N-]=[N+]=NCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-azido-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is KTAGRQPCBGVHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c10-13-11-4-9(14)12-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,12,14).
What are the key properties of 2-azido-N-(1,3-benzodioxol-5-yl)acetamide?
2-azido-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 220.19 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 52940396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).