(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine

C10H7N5O4 — CID 5393185

IUPAC(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\n1cnnc1)OCO2
InChIInChI=1S/C10H7N5O4/c16-15(17)8-2-10-9(18-6-19-10)1-7(8)3-13-14-4-11-12-5-14/h1-5H,6H2/b13-3-
InChIKeyXQFKDVFIDIPOAA-DXNYSGJVSA-N
MW261.20 g/mol
LogP0.80
Rot. Bonds3

About (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5393185) has the molecular formula C10H7N5O4 and a molecular weight of 261.20 g/mol. Its IUPAC name is (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5393185
Molecular FormulaC10H7N5O4
Molecular Weight261.20 g/mol
Exact Mass261.05
IUPAC Name(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\n1cnnc1)OCO2
InChIInChI=1S/C10H7N5O4/c16-15(17)8-2-10-9(18-6-19-10)1-7(8)3-13-14-4-11-12-5-14/h1-5H,6H2/b13-3-
InChIKeyXQFKDVFIDIPOAA-DXNYSGJVSA-N
XLogP0.80
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 50.80
H-Bond Donors ≤ 50
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

2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171700457
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124717200
(1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124763452
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291
4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine
CID 2848654
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2532499
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 23351999
4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135421623
1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 758976
4-bromo-2-nitro-6-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135562926

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5393185) is (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1cc2c(cc1/C=N\n1cnnc1)OCO2.
What is the InChIKey of (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is XQFKDVFIDIPOAA-DXNYSGJVSA-N. The full InChI is InChI=1S/C10H7N5O4/c16-15(17)8-2-10-9(18-6-19-10)1-7(8)3-13-14-4-11-12-5-14/h1-5H,6H2/b13-3-.
What are the key properties of (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 261.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5393185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).