N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide

C5H5N7O7 — CID 165369518

IUPACN-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide
SMILESCC(=O)C(c1n[nH]c(N[N+](=O)[O-])n1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H5N7O7/c1-2(13)5(10(14)15,11(16)17)3-6-4(8-7-3)9-12(18)19/h1H3,(H2,6,7,8,9)
InChIKeyGCNSTITWLJZPTJ-UHFFFAOYSA-N
MW275.14 g/mol
LogP-1.30
Rot. Bonds6

About N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide

N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide (PubChem CID 165369518) has the molecular formula C5H5N7O7 and a molecular weight of 275.14 g/mol. Its IUPAC name is N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide.

Molecular Properties

Compound NameN-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide
PubChem CID165369518
Molecular FormulaC5H5N7O7
Molecular Weight275.14 g/mol
Exact Mass275.03
IUPAC NameN-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide
SMILESCC(=O)C(c1n[nH]c(N[N+](=O)[O-])n1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H5N7O7/c1-2(13)5(10(14)15,11(16)17)3-6-4(8-7-3)9-12(18)19/h1H3,(H2,6,7,8,9)
InChIKeyGCNSTITWLJZPTJ-UHFFFAOYSA-N
XLogP-1.30
TPSA200.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide?
The IUPAC name of N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide (CID 165369518) is N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide.
What is the SMILES notation for N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide?
The canonical SMILES for N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide is CC(=O)C(c1n[nH]c(N[N+](=O)[O-])n1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide?
The InChIKey is GCNSTITWLJZPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N7O7/c1-2(13)5(10(14)15,11(16)17)3-6-4(8-7-3)9-12(18)19/h1H3,(H2,6,7,8,9).
What are the key properties of N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide?
N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide has a molecular weight of 275.14 g/mol, XLogP of -1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dinitro-2-oxopropyl)-1H-1,2,4-triazol-5-yl]nitramide is sourced from PubChem (CID 165369518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).