2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate

C11H12N4O4 — CID 169427182

IUPAC2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate
SMILESCC(N=[N+]=[N-])C(=O)Nc1cccc(C(=O)C=O)c1.O
InChIInChI=1S/C11H10N4O3.H2O/c1-7(14-15-12)11(18)13-9-4-2-3-8(5-9)10(17)6-16;/h2-7H,1H3,(H,13,18);1H2
InChIKeyUVBPUOLOYKSQGA-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.88
Rot. Bonds5

About 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate

2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate (PubChem CID 169427182) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate.

Molecular Properties

Compound Name2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate
PubChem CID169427182
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate
SMILESCC(N=[N+]=[N-])C(=O)Nc1cccc(C(=O)C=O)c1.O
InChIInChI=1S/C11H10N4O3.H2O/c1-7(14-15-12)11(18)13-9-4-2-3-8(5-9)10(17)6-16;/h2-7H,1H3,(H,13,18);1H2
InChIKeyUVBPUOLOYKSQGA-UHFFFAOYSA-N
XLogP0.88
TPSA143.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-azido-N-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
CID 167283529
2-azido-N-methylpropanamide
CID 20591221
3-(2-chloropropanoylamino)-N-methylbenzamide
CID 43244627
N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015759
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
3-(2-aminopropanoylamino)benzamide
CID 61258270
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
N,N-dimethyl-3-[2-(methylamino)propanoylamino]benzamide
CID 62637299
N-[3-(2-aminoacetyl)phenyl]-2-chloropropanamide
CID 170860874
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015745

Frequently Asked Questions

What is the IUPAC name of 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate?
The IUPAC name of 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate (CID 169427182) is 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate.
What is the SMILES notation for 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate?
The canonical SMILES for 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate is CC(N=[N+]=[N-])C(=O)Nc1cccc(C(=O)C=O)c1.O.
What is the InChIKey of 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate?
The InChIKey is UVBPUOLOYKSQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3.H2O/c1-7(14-15-12)11(18)13-9-4-2-3-8(5-9)10(17)6-16;/h2-7H,1H3,(H,13,18);1H2.
What are the key properties of 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate?
2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate has a molecular weight of 264.24 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-N-(3-oxaldehydoylphenyl)propanamide;hydrate is sourced from PubChem (CID 169427182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).