N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide

C13H15N3O4 — CID 9120866

IUPACN'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
SMILESC/C(=N/NC(=O)C(N)=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15N3O4/c1-8(15-16-13(18)12(14)17)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7H,2,5-6H2,1H3,(H2,14,17)(H,16,18)/b15-8-
InChIKeyRMARFFOAKSNKCF-NVNXTCNLSA-N
MW277.28 g/mol
LogP0.17
Rot. Bonds2

About N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide

N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide (PubChem CID 9120866) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide.

Molecular Properties

Compound NameN'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
PubChem CID9120866
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
SMILESC/C(=N/NC(=O)C(N)=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15N3O4/c1-8(15-16-13(18)12(14)17)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7H,2,5-6H2,1H3,(H2,14,17)(H,16,18)/b15-8-
InChIKeyRMARFFOAKSNKCF-NVNXTCNLSA-N
XLogP0.17
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946
4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
CID 75460452
2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine
CID 9057972
N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 9012277
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
CID 95761894
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]oxamide
CID 135765562
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 51969648
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126122923
(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide
CID 6967321

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide?
The IUPAC name of N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide (CID 9120866) is N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide.
What is the SMILES notation for N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide?
The canonical SMILES for N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide is C/C(=N/NC(=O)C(N)=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide?
The InChIKey is RMARFFOAKSNKCF-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(15-16-13(18)12(14)17)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7H,2,5-6H2,1H3,(H2,14,17)(H,16,18)/b15-8-.
What are the key properties of N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide?
N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide has a molecular weight of 277.28 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide is sourced from PubChem (CID 9120866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).