9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine

C7H3N7O2 — CID 20574098

IUPAC9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine
SMILESO=[N+]([O-])c1ccc2nnn3nnnc3c2c1
InChIInChI=1S/C7H3N7O2/c15-14(16)4-1-2-6-5(3-4)7-9-10-12-13(7)11-8-6/h1-3H
InChIKeyKNSKQLMIBSBMRI-UHFFFAOYSA-N
MW217.15 g/mol
LogP-0.02
Rot. Bonds1

About 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine

9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine (PubChem CID 20574098) has the molecular formula C7H3N7O2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine.

Molecular Properties

Compound Name9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine
PubChem CID20574098
Molecular FormulaC7H3N7O2
Molecular Weight217.15 g/mol
Exact Mass217.03
IUPAC Name9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine
SMILESO=[N+]([O-])c1ccc2nnn3nnnc3c2c1
InChIInChI=1S/C7H3N7O2/c15-14(16)4-1-2-6-5(3-4)7-9-10-12-13(7)11-8-6/h1-3H
InChIKeyKNSKQLMIBSBMRI-UHFFFAOYSA-N
XLogP-0.02
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-nitro-3-phenyl-1,2,3-benzotriazin-4-one
CID 91824463
2-chloro-5-nitrobenzotriazole
CID 142674252
1-(chloromethyl)-6-nitrobenzotriazole
CID 134294818
(6-nitrocinnolin-4-yl)hydrazine
CID 131861086
6-nitro-4-phenoxycinnoline
CID 22252590
6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
1,4-dichloro-6-nitrophthalazine
CID 10800302
5-methyl-9-nitro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
CID 121215796
5-nitro-1-prop-2-ynylbenzotriazole
CID 134113368
5-(2-bromo-5-nitrophenyl)-1-methyltetrazole
CID 59442704
4-bromo-6-nitro-3-phenylcinnoline
CID 15194096
2,4-dichloro-6-nitroquinazoline
CID 12703366

Frequently Asked Questions

What is the IUPAC name of 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine?
The IUPAC name of 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine (CID 20574098) is 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine.
What is the SMILES notation for 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine?
The canonical SMILES for 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine is O=[N+]([O-])c1ccc2nnn3nnnc3c2c1.
What is the InChIKey of 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine?
The InChIKey is KNSKQLMIBSBMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N7O2/c15-14(16)4-1-2-6-5(3-4)7-9-10-12-13(7)11-8-6/h1-3H.
What are the key properties of 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine?
9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine has a molecular weight of 217.15 g/mol, XLogP of -0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine is sourced from PubChem (CID 20574098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).