7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

C7H5N5O4 — CID 135427573

IUPAC7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-]
InChIInChI=1S/C7H5N5O4/c8-7-9-11(14)6-3-4(12(15)16)1-2-5(6)10(7)13/h1-3H,(H2,8,9)
InChIKeyOJMWWLBHDZZSMF-UHFFFAOYSA-N
MW223.15 g/mol
LogP-1.01
Rot. Bonds1

About 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135427573) has the molecular formula C7H5N5O4 and a molecular weight of 223.15 g/mol. Its IUPAC name is 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135427573
Molecular FormulaC7H5N5O4
Molecular Weight223.15 g/mol
Exact Mass223.03
IUPAC Name7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-]
InChIInChI=1S/C7H5N5O4/c8-7-9-11(14)6-3-4(12(15)16)1-2-5(6)10(7)13/h1-3H,(H2,8,9)
InChIKeyOJMWWLBHDZZSMF-UHFFFAOYSA-N
XLogP-1.01
TPSA135.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Tirapazamine
CID 135413511
1,2,4-Benzotriazin-3-amine, 1-oxide
CID 79470
3-Amino-1,2,4-benzotriazine
CID 88336
7-Fluoro-1,2,4-benzotriazin-3-amine
CID 318596
N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 135800215
7-Fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135679881
8-Fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136094230
3-(2-N,2,4-benzotriazine 1,4-dioxide
CID 135426847
1,2,4-Benzotriazin-3-amine, N-ethyl-, 1,4-dioxide
CID 135455643
1,2,4-Benzotriazin-3-amine, N-phenyl-, 1,4-dioxide
CID 135483605
N-cyclopropyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136043844
N-(methoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136169092

Frequently Asked Questions

What is the IUPAC name of 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135427573) is 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is Nc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-].
What is the InChIKey of 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is OJMWWLBHDZZSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O4/c8-7-9-11(14)6-3-4(12(15)16)1-2-5(6)10(7)13/h1-3H,(H2,8,9).
What are the key properties of 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 223.15 g/mol, XLogP of -1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135427573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).