5-[chloro(dinitro)methyl]-2H-tetrazole

C2HClN6O4 — CID 91987213

IUPAC5-[chloro(dinitro)methyl]-2H-tetrazole
SMILESO=[N+]([O-])C(Cl)(c1nn[nH]n1)[N+](=O)[O-]
InChIInChI=1S/C2HClN6O4/c3-2(8(10)11,9(12)13)1-4-6-7-5-1/h(H,4,5,6,7)
InChIKeyWEGWHHAUCJULHH-UHFFFAOYSA-N
MW208.52 g/mol
LogP-0.90
Rot. Bonds3

About 5-[chloro(dinitro)methyl]-2H-tetrazole

5-[chloro(dinitro)methyl]-2H-tetrazole (PubChem CID 91987213) has the molecular formula C2HClN6O4 and a molecular weight of 208.52 g/mol. Its IUPAC name is 5-[chloro(dinitro)methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[chloro(dinitro)methyl]-2H-tetrazole
PubChem CID91987213
Molecular FormulaC2HClN6O4
Molecular Weight208.52 g/mol
Exact Mass207.97
IUPAC Name5-[chloro(dinitro)methyl]-2H-tetrazole
SMILESO=[N+]([O-])C(Cl)(c1nn[nH]n1)[N+](=O)[O-]
InChIInChI=1S/C2HClN6O4/c3-2(8(10)11,9(12)13)1-4-6-7-5-1/h(H,4,5,6,7)
InChIKeyWEGWHHAUCJULHH-UHFFFAOYSA-N
XLogP-0.90
TPSA140.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.52
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[chloro(dinitro)methyl]-2H-tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[difluoro(nitro)methyl]-2H-tetrazole
CID 2827682
5-(1,1,2,2,2-pentachloroethyl)-2H-tetrazole
CID 69385216
5-nitro-2H-tetrazole;hydroiodide
CID 159499881
sodium;hydride;5-nitro-2H-tetrazole
CID 173097476
iron(3+);oxygen(2-);2H-tetrazol-5-amine;nitrate
CID 161287015
5-(1,1,2,2,2-pentafluoroethyl)-2H-tetrazole
CID 14591043
CID 173309959
CID 173309959
4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
CID 143632830
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
N-nitro-2H-tetrazole-5-carboxamide
CID 170844684
O-[2-(2H-tetrazol-5-yl)propan-2-yl]hydroxylamine
CID 154283782
5-(2-ethoxypropan-2-yl)-2H-tetrazole
CID 116701279

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(dinitro)methyl]-2H-tetrazole?
The IUPAC name of 5-[chloro(dinitro)methyl]-2H-tetrazole (CID 91987213) is 5-[chloro(dinitro)methyl]-2H-tetrazole.
What is the SMILES notation for 5-[chloro(dinitro)methyl]-2H-tetrazole?
The canonical SMILES for 5-[chloro(dinitro)methyl]-2H-tetrazole is O=[N+]([O-])C(Cl)(c1nn[nH]n1)[N+](=O)[O-].
What is the InChIKey of 5-[chloro(dinitro)methyl]-2H-tetrazole?
The InChIKey is WEGWHHAUCJULHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HClN6O4/c3-2(8(10)11,9(12)13)1-4-6-7-5-1/h(H,4,5,6,7).
What are the key properties of 5-[chloro(dinitro)methyl]-2H-tetrazole?
5-[chloro(dinitro)methyl]-2H-tetrazole has a molecular weight of 208.52 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(dinitro)methyl]-2H-tetrazole is sourced from PubChem (CID 91987213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).