2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide

C17H13N7O5 — CID 118433624

IUPAC2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnnc1-c1ccc2c(c1)OCO2)NN=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O5/c25-16(19-18-8-12-3-1-2-4-13(12)24(26)27)9-23-17(20-21-22-23)11-5-6-14-15(7-11)29-10-28-14/h1-8H,9-10H2,(H,19,25)
InChIKeyRMYYDMDLLVNXQP-UHFFFAOYSA-N
MW395.34 g/mol
LogP1.13
Rot. Bonds6

About 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide

2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 118433624) has the molecular formula C17H13N7O5 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide
PubChem CID118433624
Molecular FormulaC17H13N7O5
Molecular Weight395.34 g/mol
Exact Mass395.10
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnnc1-c1ccc2c(c1)OCO2)NN=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O5/c25-16(19-18-8-12-3-1-2-4-13(12)24(26)27)9-23-17(20-21-22-23)11-5-6-14-15(7-11)29-10-28-14/h1-8H,9-10H2,(H,19,25)
InChIKeyRMYYDMDLLVNXQP-UHFFFAOYSA-N
XLogP1.13
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663979
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6877590
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 177375594
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide (CID 118433624) is 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide is O=C(Cn1nnnc1-c1ccc2c(c1)OCO2)NN=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is RMYYDMDLLVNXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O5/c25-16(19-18-8-12-3-1-2-4-13(12)24(26)27)9-23-17(20-21-22-23)11-5-6-14-15(7-11)29-10-28-14/h1-8H,9-10H2,(H,19,25).
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide?
2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 395.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 118433624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).