(1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium

C10H14N12O12+2 — CID 100626261

IUPAC(1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium
SMILESO=[N+]([O-])C(CO)(CO)[N+](=O)Nc1nonc1/N=N/c1nonc1N[N+](=O)C(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C10H14N12O12/c23-1-9(2-24,21(29)30)19(27)13-7-5(15-33-17-7)11-12-6-8(18-34-16-6)14-20(28)10(3-25,4-26)22(31)32/h23-26H,1-4H2,(H,13,17,27)(H,14,18,28)/q+2/b12-11+
InChIKeyCKFRLTMGLAJSMY-VAWYXSNFSA-N
MW494.29 g/mol
LogP-3.01
Rot. Bonds14

About (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium

(1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium (PubChem CID 100626261) has the molecular formula C10H14N12O12+2 and a molecular weight of 494.29 g/mol. Its IUPAC name is (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium.

Molecular Properties

Compound Name(1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium
PubChem CID100626261
Molecular FormulaC10H14N12O12+2
Molecular Weight494.29 g/mol
Exact Mass494.08
IUPAC Name(1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium
SMILESO=[N+]([O-])C(CO)(CO)[N+](=O)Nc1nonc1/N=N/c1nonc1N[N+](=O)C(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C10H14N12O12/c23-1-9(2-24,21(29)30)19(27)13-7-5(15-33-17-7)11-12-6-8(18-34-16-6)14-20(28)10(3-25,4-26)22(31)32/h23-26H,1-4H2,(H,13,17,27)(H,14,18,28)/q+2/b12-11+
InChIKeyCKFRLTMGLAJSMY-VAWYXSNFSA-N
XLogP-3.01
TPSA333.98 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.29
LogP ≤ 5-3.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium?
The IUPAC name of (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium (CID 100626261) is (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium.
What is the SMILES notation for (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium?
The canonical SMILES for (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium is O=[N+]([O-])C(CO)(CO)[N+](=O)Nc1nonc1/N=N/c1nonc1N[N+](=O)C(CO)(CO)[N+](=O)[O-].
What is the InChIKey of (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium?
The InChIKey is CKFRLTMGLAJSMY-VAWYXSNFSA-N. The full InChI is InChI=1S/C10H14N12O12/c23-1-9(2-24,21(29)30)19(27)13-7-5(15-33-17-7)11-12-6-8(18-34-16-6)14-20(28)10(3-25,4-26)22(31)32/h23-26H,1-4H2,(H,13,17,27)(H,14,18,28)/q+2/b12-11+.
What are the key properties of (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium?
(1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium has a molecular weight of 494.29 g/mol, XLogP of -3.01, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium is sourced from PubChem (CID 100626261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).