1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine

C9H9N7O2 — CID 6858688

IUPAC1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine
SMILESCc1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N7O2/c1-6-2-3-7(4-8(6)16(17)18)5-11-15-9(10)12-13-14-15/h2-5H,1H3,(H2,10,12,14)/b11-5+
InChIKeyGBWCTEOKIXGLND-VZUCSPMQSA-N
MW247.22 g/mol
LogP0.35
Rot. Bonds3

About 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine

1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine (PubChem CID 6858688) has the molecular formula C9H9N7O2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine
PubChem CID6858688
Molecular FormulaC9H9N7O2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine
SMILESCc1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N7O2/c1-6-2-3-7(4-8(6)16(17)18)5-11-15-9(10)12-13-14-15/h2-5H,1H3,(H2,10,12,14)/b11-5+
InChIKeyGBWCTEOKIXGLND-VZUCSPMQSA-N
XLogP0.35
TPSA125.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-amino-1-({4-chloro-3-nitrobenzylidene}amino)-1H-tetraazole
CID 5455832
5-(4-methyl-3-nitrophenyl)-1H-tetrazole
CID 285130
5-(3-Nitrophenyl)-2-propan-2-yltetrazole
CID 2730591
2-[(4-Methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole
CID 2730585
2-Methyl-5-(3-nitrophenyl)-2H-tetrazole
CID 14045086
2-[[3-Nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 69536786
2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880613
5-(4-Methyl-3-nitrophenyl)-2-(4,4,4-trifluorobutyl)tetrazole
CID 171655651
2-(3-Fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole
CID 171655847
2-[(2,2-Difluorocyclopropyl)methyl]-5-(4-methyl-3-nitrophenyl)tetrazole
CID 171656065
5-(4-Methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole
CID 171656278
2-(3,3-Difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole
CID 171656405

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine (CID 6858688) is 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine is Cc1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine?
The InChIKey is GBWCTEOKIXGLND-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H9N7O2/c1-6-2-3-7(4-8(6)16(17)18)5-11-15-9(10)12-13-14-15/h2-5H,1H3,(H2,10,12,14)/b11-5+.
What are the key properties of 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine?
1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine has a molecular weight of 247.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 6858688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).