azane;5-nitrotetrazole-5-carboxylic acid

C2H4N6O4 — CID 173025688

IUPACazane;5-nitrotetrazole-5-carboxylic acid
SMILESN.O=C(O)C1([N+](=O)[O-])N=NN=N1
InChIInChI=1S/C2HN5O4.H3N/c8-1(9)2(7(10)11)3-5-6-4-2;/h(H,8,9);1H3
InChIKeySITOMCRSLJFMSN-UHFFFAOYSA-N
MW176.09 g/mol
LogP-0.00
Rot. Bonds2

About azane;5-nitrotetrazole-5-carboxylic acid

azane;5-nitrotetrazole-5-carboxylic acid (PubChem CID 173025688) has the molecular formula C2H4N6O4 and a molecular weight of 176.09 g/mol. Its IUPAC name is azane;5-nitrotetrazole-5-carboxylic acid.

Molecular Properties

Compound Nameazane;5-nitrotetrazole-5-carboxylic acid
PubChem CID173025688
Molecular FormulaC2H4N6O4
Molecular Weight176.09 g/mol
Exact Mass176.03
IUPAC Nameazane;5-nitrotetrazole-5-carboxylic acid
SMILESN.O=C(O)C1([N+](=O)[O-])N=NN=N1
InChIInChI=1S/C2HN5O4.H3N/c8-1(9)2(7(10)11)3-5-6-4-2;/h(H,8,9);1H3
InChIKeySITOMCRSLJFMSN-UHFFFAOYSA-N
XLogP-0.00
TPSA164.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.09
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
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

cobalt;bis(5-nitrotetrazole-5-carboxylic acid)
CID 163204022
azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid
CID 173347666
tetrazole-5,5-dicarboxylic acid
CID 175357680
5-nitrotetrazol-5-amine
CID 174910148
4-nitrobicyclo[2.2.2]octane-1-carboxylic acid
CID 86004809
hydrogen peroxide;nitric acid
CID 22590704
azane;decakis(nitric acid)
CID 173055393
CID 173018650
CID 173018650
azane;(nitric acid)
CID 173431766
azane;tetrakis(nitric acid)
CID 173388272
oxalic acid;palladium;nitrate
CID 87788408
dipotassium;barium(2+);carbonate;dinitrate
CID 174817576

Frequently Asked Questions

What is the IUPAC name of azane;5-nitrotetrazole-5-carboxylic acid?
The IUPAC name of azane;5-nitrotetrazole-5-carboxylic acid (CID 173025688) is azane;5-nitrotetrazole-5-carboxylic acid.
What is the SMILES notation for azane;5-nitrotetrazole-5-carboxylic acid?
The canonical SMILES for azane;5-nitrotetrazole-5-carboxylic acid is N.O=C(O)C1([N+](=O)[O-])N=NN=N1.
What is the InChIKey of azane;5-nitrotetrazole-5-carboxylic acid?
The InChIKey is SITOMCRSLJFMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HN5O4.H3N/c8-1(9)2(7(10)11)3-5-6-4-2;/h(H,8,9);1H3.
What are the key properties of azane;5-nitrotetrazole-5-carboxylic acid?
azane;5-nitrotetrazole-5-carboxylic acid has a molecular weight of 176.09 g/mol, XLogP of -0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-nitrotetrazole-5-carboxylic acid is sourced from PubChem (CID 173025688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).