2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C17H16N8O4 — CID 6863094

IUPAC2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESNc1nnnn1CC(=O)N/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N8O4/c18-17-21-22-23-24(17)10-16(26)20-19-9-13-3-1-2-4-15(13)29-11-12-5-7-14(8-6-12)25(27)28/h1-9H,10-11H2,(H,20,26)(H2,18,21,23)/b19-9+
InChIKeyNZXYUWOMCLJVDJ-DJKKODMXSA-N
MW396.37 g/mol
LogP0.89
Rot. Bonds8

About 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 6863094) has the molecular formula C17H16N8O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID6863094
Molecular FormulaC17H16N8O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESNc1nnnn1CC(=O)N/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N8O4/c18-17-21-22-23-24(17)10-16(26)20-19-9-13-3-1-2-4-15(13)29-11-12-5-7-14(8-6-12)25(27)28/h1-9H,10-11H2,(H,20,26)(H2,18,21,23)/b19-9+
InChIKeyNZXYUWOMCLJVDJ-DJKKODMXSA-N
XLogP0.89
TPSA163.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
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-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825
2-(2-nitrophenyl)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3403586
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126233278
2-(5-aminotetrazol-1-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 948077
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718
N-(3-methoxypropyl)-N'-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8902887
2-(2,4-dimethylphenyl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 99944529
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
(NE)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898170
1-[(4-nitrophenyl)methyl]-N-[(2-phenylmethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 3438696
2-(benzotriazol-2-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5497892

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 6863094) is 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is Nc1nnnn1CC(=O)N/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is NZXYUWOMCLJVDJ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16N8O4/c18-17-21-22-23-24(17)10-16(26)20-19-9-13-3-1-2-4-15(13)29-11-12-5-7-14(8-6-12)25(27)28/h1-9H,10-11H2,(H,20,26)(H2,18,21,23)/b19-9+.
What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 396.37 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6863094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).