azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate

C11H12N4O5 — CID 44661110

IUPACazanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate
SMILESO=c1[nH]c([O-])c(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1.[NH4+]
InChIInChI=1S/C11H9N3O5.H3N/c15-9-7(10(16)13-11(17)12-9)5-6-3-1-2-4-8(6)14(18)19;/h1-4H,5H2,(H3,12,13,15,16,17);1H3
InChIKeyHMIBQOOWGNEDPA-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.01
Rot. Bonds3

About azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate

azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate (PubChem CID 44661110) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate.

Molecular Properties

Compound Nameazanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate
PubChem CID44661110
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Nameazanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate
SMILESO=c1[nH]c([O-])c(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1.[NH4+]
InChIInChI=1S/C11H9N3O5.H3N/c15-9-7(10(16)13-11(17)12-9)5-6-3-1-2-4-8(6)14(18)19;/h1-4H,5H2,(H3,12,13,15,16,17);1H3
InChIKeyHMIBQOOWGNEDPA-UHFFFAOYSA-N
XLogP0.01
TPSA168.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(2-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135667644
3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one
CID 110172371
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543
5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one
CID 11500517
(2-nitrophenyl)methanol
CID 11923
5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione
CID 56983905
6-hydroxy-5-[(2-nitrophenyl)diazenyl]-1H-pyrimidine-2,4-dione
CID 2754543
5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 23317335
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546

Frequently Asked Questions

What is the IUPAC name of azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate?
The IUPAC name of azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate (CID 44661110) is azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate.
What is the SMILES notation for azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate?
The canonical SMILES for azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate is O=c1[nH]c([O-])c(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1.[NH4+].
What is the InChIKey of azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate?
The InChIKey is HMIBQOOWGNEDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5.H3N/c15-9-7(10(16)13-11(17)12-9)5-6-3-1-2-4-8(6)14(18)19;/h1-4H,5H2,(H3,12,13,15,16,17);1H3.
What are the key properties of azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate?
azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate has a molecular weight of 280.24 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate is sourced from PubChem (CID 44661110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).