N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide

C12H10N4O6 — CID 714771

IUPACN-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H10N4O6/c17-10(14-9-5-13-12(19)15-11(9)18)6-22-8-3-1-2-7(4-8)16(20)21/h1-5H,6H2,(H,14,17)(H2,13,15,18,19)
InChIKeyXSMSLPLZFFVUCA-UHFFFAOYSA-N
MW306.23 g/mol
LogP-0.01
Rot. Bonds5

About N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide

N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide (PubChem CID 714771) has the molecular formula C12H10N4O6 and a molecular weight of 306.23 g/mol. Its IUPAC name is N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide
PubChem CID714771
Molecular FormulaC12H10N4O6
Molecular Weight306.23 g/mol
Exact Mass306.06
IUPAC NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H10N4O6/c17-10(14-9-5-13-12(19)15-11(9)18)6-22-8-3-1-2-7(4-8)16(20)21/h1-5H,6H2,(H,14,17)(H2,13,15,18,19)
InChIKeyXSMSLPLZFFVUCA-UHFFFAOYSA-N
XLogP-0.01
TPSA147.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
CID 877684
N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865410
N-(3-chloro-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865374
N-(4-bromo-2-fluorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865411
N-(4-iodo-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865526
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100965
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450
N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide
CID 51287734
N-[2-(2-methoxyethoxy)-4-methylphenyl]-2-(3-nitrophenoxy)acetamide
CID 55890710
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
N-(2-ethyl-6-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865149
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-(3-nitrophenoxy)acetamide
CID 83090279

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide (CID 714771) is N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide is O=C(COc1cccc([N+](=O)[O-])c1)Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide?
The InChIKey is XSMSLPLZFFVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O6/c17-10(14-9-5-13-12(19)15-11(9)18)6-22-8-3-1-2-7(4-8)16(20)21/h1-5H,6H2,(H,14,17)(H2,13,15,18,19).
What are the key properties of N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide?
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide has a molecular weight of 306.23 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 714771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).