(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide

C13H15N3O4 — CID 16740219

IUPAC(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide
SMILESC/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC=O
InChIInChI=1S/C13H15N3O4/c1-9(16-14-8-17)6-13(18)15-10-2-3-11-12(7-10)20-5-4-19-11/h2-3,7-8H,4-6H2,1H3,(H,14,17)(H,15,18)/b16-9+
InChIKeyVLXGIABZUJNERP-CXUHLZMHSA-N
MW277.28 g/mol
LogP0.91
Rot. Bonds5

About (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide

(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide (PubChem CID 16740219) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide.

Molecular Properties

Compound Name(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide
PubChem CID16740219
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide
SMILESC/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC=O
InChIInChI=1S/C13H15N3O4/c1-9(16-14-8-17)6-13(18)15-10-2-3-11-12(7-10)20-5-4-19-11/h2-3,7-8H,4-6H2,1H3,(H,14,17)(H,15,18)/b16-9+
InChIKeyVLXGIABZUJNERP-CXUHLZMHSA-N
XLogP0.91
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
2-chloro-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3105547
2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3689999
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
CID 3121391
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 3105585
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide?
The IUPAC name of (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide (CID 16740219) is (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide.
What is the SMILES notation for (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide?
The canonical SMILES for (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide is C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC=O.
What is the InChIKey of (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide?
The InChIKey is VLXGIABZUJNERP-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9(16-14-8-17)6-13(18)15-10-2-3-11-12(7-10)20-5-4-19-11/h2-3,7-8H,4-6H2,1H3,(H,14,17)(H,15,18)/b16-9+.
What are the key properties of (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide?
(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide has a molecular weight of 277.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide is sourced from PubChem (CID 16740219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).