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

C13H10N4O7 — CID 2100965

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O7/c18-10(15-7-2-1-3-8(4-7)17(22)23)6-24-12(20)9-5-14-13(21)16-11(9)19/h1-5H,6H2,(H,15,18)(H2,14,16,19,21)
InChIKeyFTHKCTBVAMXRML-UHFFFAOYSA-N
MW334.24 g/mol
LogP-0.23
Rot. Bonds5

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

[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 2100965) has the molecular formula C13H10N4O7 and a molecular weight of 334.24 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID2100965
Molecular FormulaC13H10N4O7
Molecular Weight334.24 g/mol
Exact Mass334.05
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O7/c18-10(15-7-2-1-3-8(4-7)17(22)23)6-24-12(20)9-5-14-13(21)16-11(9)19/h1-5H,6H2,(H,15,18)(H2,14,16,19,21)
InChIKeyFTHKCTBVAMXRML-UHFFFAOYSA-N
XLogP-0.23
TPSA164.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23933463
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23939647
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide
CID 714771
[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2644053
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 2100965) is [2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is FTHKCTBVAMXRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O7/c18-10(15-7-2-1-3-8(4-7)17(22)23)6-24-12(20)9-5-14-13(21)16-11(9)19/h1-5H,6H2,(H,15,18)(H2,14,16,19,21).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 334.24 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2100965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).