2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid

C6H6N8O8 — CID 175553234

IUPAC2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid
SMILESNc1nn2c(N)c([N+](=O)[O-])c(=O)[nH]c2c1[N+](=O)[O-].O=[N+]([O-])O
InChIInChI=1S/C6H5N7O5.HNO3/c7-3-1(12(15)16)5-9-6(14)2(13(17)18)4(8)11(5)10-3;2-1(3)4/h8H2,(H2,7,10)(H,9,14);(H,2,3,4)
InChIKeyPWIILIQIQFVDJO-UHFFFAOYSA-N
MW318.16 g/mol
LogP-1.34
Rot. Bonds2

About 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid

2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid (PubChem CID 175553234) has the molecular formula C6H6N8O8 and a molecular weight of 318.16 g/mol. Its IUPAC name is 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid.

Molecular Properties

Compound Name2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid
PubChem CID175553234
Molecular FormulaC6H6N8O8
Molecular Weight318.16 g/mol
Exact Mass318.03
IUPAC Name2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid
SMILESNc1nn2c(N)c([N+](=O)[O-])c(=O)[nH]c2c1[N+](=O)[O-].O=[N+]([O-])O
InChIInChI=1S/C6H5N7O5.HNO3/c7-3-1(12(15)16)5-9-6(14)2(13(17)18)4(8)11(5)10-3;2-1(3)4/h8H2,(H2,7,10)(H,9,14);(H,2,3,4)
InChIKeyPWIILIQIQFVDJO-UHFFFAOYSA-N
XLogP-1.34
TPSA251.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.16
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one
CID 12737126
2-hydroxy-4-methyl-5-nitro-6-oxo-1H-pyridine-3-carboxamide
CID 12531021
3,5-dimethyl-4-nitropyrazole-1-carboxamide
CID 134262667
4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
CID 14893043
nitric acid;1,3,5-triazinane-2,4,6-trione
CID 174998101
3,5-dimethyl-4-nitropyrazole-1-carboximidamide;nitric acid
CID 86749010
4-nitro-1H-pyrazole-3,5-diamine
CID 3902379
2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135689382
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
1-methyl-4-nitro-5-phenylpyrazol-3-amine
CID 83821863
1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione
CID 15273237
4-hydroxy-5-nitro-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]pyridin-6-one
CID 135063132

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid?
The IUPAC name of 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid (CID 175553234) is 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid.
What is the SMILES notation for 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid?
The canonical SMILES for 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid is Nc1nn2c(N)c([N+](=O)[O-])c(=O)[nH]c2c1[N+](=O)[O-].O=[N+]([O-])O.
What is the InChIKey of 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid?
The InChIKey is PWIILIQIQFVDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N7O5.HNO3/c7-3-1(12(15)16)5-9-6(14)2(13(17)18)4(8)11(5)10-3;2-1(3)4/h8H2,(H2,7,10)(H,9,14);(H,2,3,4).
What are the key properties of 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid?
2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid has a molecular weight of 318.16 g/mol, XLogP of -1.34, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-3,6-dinitro-4H-pyrazolo[1,5-a]pyrimidin-5-one;nitric acid is sourced from PubChem (CID 175553234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).