azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate

C12H13N3O5 — CID 16745844

IUPACazanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate
SMILESO=c1[nH]c([O-])c(Cc2ccc3c(c2)OCO3)c(=O)[nH]1.[NH4+]
InChIInChI=1S/C12H10N2O5.H3N/c15-10-7(11(16)14-12(17)13-10)3-6-1-2-8-9(4-6)19-5-18-8;/h1-2,4H,3,5H2,(H3,13,14,15,16,17);1H3
InChIKeyYNGQBKIBKABALC-UHFFFAOYSA-N
MW279.25 g/mol
LogP-0.17
Rot. Bonds2

About azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate

azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate (PubChem CID 16745844) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate.

Molecular Properties

Compound Nameazanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate
PubChem CID16745844
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Nameazanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate
SMILESO=c1[nH]c([O-])c(Cc2ccc3c(c2)OCO3)c(=O)[nH]1.[NH4+]
InChIInChI=1S/C12H10N2O5.H3N/c15-10-7(11(16)14-12(17)13-10)3-6-1-2-8-9(4-6)19-5-18-8;/h1-2,4H,3,5H2,(H3,13,14,15,16,17);1H3
InChIKeyYNGQBKIBKABALC-UHFFFAOYSA-N
XLogP-0.17
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate?
The IUPAC name of azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate (CID 16745844) is azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate.
What is the SMILES notation for azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate?
The canonical SMILES for azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate is O=c1[nH]c([O-])c(Cc2ccc3c(c2)OCO3)c(=O)[nH]1.[NH4+].
What is the InChIKey of azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate?
The InChIKey is YNGQBKIBKABALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5.H3N/c15-10-7(11(16)14-12(17)13-10)3-6-1-2-8-9(4-6)19-5-18-8;/h1-2,4H,3,5H2,(H3,13,14,15,16,17);1H3.
What are the key properties of azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate?
azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate has a molecular weight of 279.25 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidin-6-olate is sourced from PubChem (CID 16745844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).