1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine

C13H12N8O4 — CID 11450762

IUPAC1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine
SMILESCc1nn(C)c(C)c1/N=C/c1c(N=[N+]=[N-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N8O4/c1-7-13(8(2)19(3)17-7)15-6-10-11(16-18-14)4-9(20(22)23)5-12(10)21(24)25/h4-6H,1-3H3/b15-6+
InChIKeyJLKWMLNMJHSDCU-GIDUJCDVSA-N
MW344.29 g/mol
LogP3.55
Rot. Bonds5

About 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine

1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine (PubChem CID 11450762) has the molecular formula C13H12N8O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine
PubChem CID11450762
Molecular FormulaC13H12N8O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine
SMILESCc1nn(C)c(C)c1/N=C/c1c(N=[N+]=[N-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N8O4/c1-7-13(8(2)19(3)17-7)15-6-10-11(16-18-14)4-9(20(22)23)5-12(10)21(24)25/h4-6H,1-3H3/b15-6+
InChIKeyJLKWMLNMJHSDCU-GIDUJCDVSA-N
XLogP3.55
TPSA165.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-azido-4,6-dinitrophenyl)-N-phenylmethanimine
CID 15482968
6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
CID 137127314
5-azido-1,3-dimethyl-4-nitropyrazole
CID 80583648
N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
CID 15466499
2-(2-azido-4,6-dinitrophenyl)ethanol
CID 169326184
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol
CID 136823627
methyl 3-azido-2-methyl-5-nitrobenzoate
CID 150071951
3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80877774
4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137020640
1,3,5-trinitro-2-nitrosobenzene
CID 12734724
2-methyl-1,3,5-trinitrobenzene
CID 87172748

Frequently Asked Questions

What is the IUPAC name of 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine?
The IUPAC name of 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine (CID 11450762) is 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine.
What is the SMILES notation for 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine?
The canonical SMILES for 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine is Cc1nn(C)c(C)c1/N=C/c1c(N=[N+]=[N-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine?
The InChIKey is JLKWMLNMJHSDCU-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H12N8O4/c1-7-13(8(2)19(3)17-7)15-6-10-11(16-18-14)4-9(20(22)23)5-12(10)21(24)25/h4-6H,1-3H3/b15-6+.
What are the key properties of 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine?
1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine has a molecular weight of 344.29 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine is sourced from PubChem (CID 11450762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).