2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C21H17N3O6 — CID 126368176

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H17N3O6/c25-21(12-14-5-7-19-20(11-14)29-10-9-28-19)23-22-13-15-6-8-18(30-15)16-3-1-2-4-17(16)24(26)27/h1-8,11,13H,9-10,12H2,(H,23,25)/b22-13-
InChIKeyLGFYIFRNBJCWOW-XKZIYDEJSA-N
MW407.38 g/mol
LogP3.32
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 126368176) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID126368176
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H17N3O6/c25-21(12-14-5-7-19-20(11-14)29-10-9-28-19)23-22-13-15-6-8-18(30-15)16-3-1-2-4-17(16)24(26)27/h1-8,11,13H,9-10,12H2,(H,23,25)/b22-13-
InChIKeyLGFYIFRNBJCWOW-XKZIYDEJSA-N
XLogP3.32
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126370444
N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371206
2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1275206
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126090958
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371267
3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368944
N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3940374
(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376561
2-(3-chlorophenoxy)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3947681
2-(4-methyl-2-nitrophenoxy)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 41300970
2-(2-methoxyanilino)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 50930001
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 126368176) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCCO2)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is LGFYIFRNBJCWOW-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H17N3O6/c25-21(12-14-5-7-19-20(11-14)29-10-9-28-19)23-22-13-15-6-8-18(30-15)16-3-1-2-4-17(16)24(26)27/h1-8,11,13H,9-10,12H2,(H,23,25)/b22-13-.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 407.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 126368176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).