2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine

C10H10N8O7 — CID 139044271

IUPAC2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine
SMILESNc1nc(N)[nH+]c(N)n1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C7H4N2O7.C3H6N6/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16;4-1-7-2(5)9-3(6)8-1/h1-2,10H,(H,11,12);(H6,4,5,6,7,8,9)
InChIKeyJCAVZVQGIXSEQQ-UHFFFAOYSA-N
MW354.24 g/mol
LogP-1.69
Rot. Bonds3

About 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine

2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine (PubChem CID 139044271) has the molecular formula C10H10N8O7 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine.

Molecular Properties

Compound Name2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine
PubChem CID139044271
Molecular FormulaC10H10N8O7
Molecular Weight354.24 g/mol
Exact Mass354.07
IUPAC Name2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine
SMILESNc1nc(N)[nH+]c(N)n1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C7H4N2O7.C3H6N6/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16;4-1-7-2(5)9-3(6)8-1/h1-2,10H,(H,11,12);(H6,4,5,6,7,8,9)
InChIKeyJCAVZVQGIXSEQQ-UHFFFAOYSA-N
XLogP-1.69
TPSA264.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 5-1.69
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

4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate
CID 139085389
2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium
CID 139198723
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2,4-dinitro-6-(piperidine-1-carbonyl)phenolate
CID 7038377
2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea
CID 139064962
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol
CID 2750069
2,4,6-trinitrobenzoic acid
CID 8518
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine?
The IUPAC name of 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine (CID 139044271) is 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine.
What is the SMILES notation for 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine?
The canonical SMILES for 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine is Nc1nc(N)[nH+]c(N)n1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine?
The InChIKey is JCAVZVQGIXSEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O7.C3H6N6/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16;4-1-7-2(5)9-3(6)8-1/h1-2,10H,(H,11,12);(H6,4,5,6,7,8,9).
What are the key properties of 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine?
2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine has a molecular weight of 354.24 g/mol, XLogP of -1.69, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine is sourced from PubChem (CID 139044271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).