[2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

C13H11N5O7 — CID 2554078

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNc1c(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H11N5O7/c14-9-10(16-13(22)17-11(9)20)12(21)25-5-8(19)15-6-2-1-3-7(4-6)18(23)24/h1-4H,5,14H2,(H,15,19)(H2,16,17,20,22)
InChIKeyASQPFRSBXFPNGJ-UHFFFAOYSA-N
MW349.26 g/mol
LogP-0.65
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 2554078) has the molecular formula C13H11N5O7 and a molecular weight of 349.26 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID2554078
Molecular FormulaC13H11N5O7
Molecular Weight349.26 g/mol
Exact Mass349.07
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNc1c(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H11N5O7/c14-9-10(16-13(22)17-11(9)20)12(21)25-5-8(19)15-6-2-1-3-7(4-6)18(23)24/h1-4H,5,14H2,(H,15,19)(H2,16,17,20,22)
InChIKeyASQPFRSBXFPNGJ-UHFFFAOYSA-N
XLogP-0.65
TPSA190.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 2554078) is [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is Nc1c(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is ASQPFRSBXFPNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O7/c14-9-10(16-13(22)17-11(9)20)12(21)25-5-8(19)15-6-2-1-3-7(4-6)18(23)24/h1-4H,5,14H2,(H,15,19)(H2,16,17,20,22).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 349.26 g/mol, XLogP of -0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 2554078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).