N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline

C11H12N6O2 — CID 5362993

IUPACN,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
SMILESCN(C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N6O2/c1-15(2)10-4-3-9(5-11(10)17(18)19)6-14-16-7-12-13-8-16/h3-8H,1-2H3/b14-6+
InChIKeyXXGKIAWLEUYHAV-MKMNVTDBSA-N
MW260.26 g/mol
LogP1.13
Rot. Bonds4

About N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline

N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline (PubChem CID 5362993) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
PubChem CID5362993
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC NameN,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
SMILESCN(C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N6O2/c1-15(2)10-4-3-9(5-11(10)17(18)19)6-14-16-7-12-13-8-16/h3-8H,1-2H3/b14-6+
InChIKeyXXGKIAWLEUYHAV-MKMNVTDBSA-N
XLogP1.13
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
The IUPAC name of N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline (CID 5362993) is N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline.
What is the SMILES notation for N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
The canonical SMILES for N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline is CN(C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
The InChIKey is XXGKIAWLEUYHAV-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-15(2)10-4-3-9(5-11(10)17(18)19)6-14-16-7-12-13-8-16/h3-8H,1-2H3/b14-6+.
What are the key properties of N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline has a molecular weight of 260.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline is sourced from PubChem (CID 5362993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).