dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium

C8H11N4O4+ — CID 6256467

IUPACdimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium
SMILESC[NH+](C)/C=C/c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O4/c1-11(2)4-3-5-6(12(15)16)7(13)10-8(14)9-5/h3-4H,1-2H3,(H2,9,10,13,14)/p+1/b4-3+
InChIKeyYLWAFVBXTFWGLP-ONEGZZNKSA-O
MW227.20 g/mol
LogP-1.91
Rot. Bonds3

About dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium

dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium (PubChem CID 6256467) has the molecular formula C8H11N4O4+ and a molecular weight of 227.20 g/mol. Its IUPAC name is dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium.

Molecular Properties

Compound Namedimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium
PubChem CID6256467
Molecular FormulaC8H11N4O4+
Molecular Weight227.20 g/mol
Exact Mass227.08
IUPAC Namedimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium
SMILESC[NH+](C)/C=C/c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O4/c1-11(2)4-3-5-6(12(15)16)7(13)10-8(14)9-5/h3-4H,1-2H3,(H2,9,10,13,14)/p+1/b4-3+
InChIKeyYLWAFVBXTFWGLP-ONEGZZNKSA-O
XLogP-1.91
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium?
The IUPAC name of dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium (CID 6256467) is dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium.
What is the SMILES notation for dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium?
The canonical SMILES for dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium is C[NH+](C)/C=C/c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium?
The InChIKey is YLWAFVBXTFWGLP-ONEGZZNKSA-O. The full InChI is InChI=1S/C8H10N4O4/c1-11(2)4-3-5-6(12(15)16)7(13)10-8(14)9-5/h3-4H,1-2H3,(H2,9,10,13,14)/p+1/b4-3+.
What are the key properties of dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium?
dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium has a molecular weight of 227.20 g/mol, XLogP of -1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]azanium is sourced from PubChem (CID 6256467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).