1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea

C8H9N3O5 — CID 59095697

IUPAC1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea
SMILESCNC(=O)NCC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H9N3O5/c1-9-8(13)10-4-5(12)6-2-3-7(16-6)11(14)15/h2-3H,4H2,1H3,(H2,9,10,13)
InChIKeyOAQOTKOVGZSNLN-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.30
Rot. Bonds4

About 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea

1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea (PubChem CID 59095697) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea
PubChem CID59095697
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea
SMILESCNC(=O)NCC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H9N3O5/c1-9-8(13)10-4-5(12)6-2-3-7(16-6)11(14)15/h2-3H,4H2,1H3,(H2,9,10,13)
InChIKeyOAQOTKOVGZSNLN-UHFFFAOYSA-N
XLogP0.30
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.30
H-Bond Donors ≤ 52
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'}

Analyze 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-5-nitrofuran-2-carbohydrazide
CID 3299962
2-bromo-1-(5-nitrofuran-2-yl)ethanone
CID 11241786
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
bis(5-nitrofuran-2-carboxylate);oxygen(2-);vanadium(4+)
CID 71731103
N-(2-methylpropyl)-2-(5-nitrofuran-2-yl)prop-2-enamide
CID 21116929
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
octyl 5-nitrofuran-2-carboxylate
CID 5106395
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea?
The IUPAC name of 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea (CID 59095697) is 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea.
What is the SMILES notation for 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea?
The canonical SMILES for 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea is CNC(=O)NCC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea?
The InChIKey is OAQOTKOVGZSNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-9-8(13)10-4-5(12)6-2-3-7(16-6)11(14)15/h2-3H,4H2,1H3,(H2,9,10,13).
What are the key properties of 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea?
1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea has a molecular weight of 227.18 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea is sourced from PubChem (CID 59095697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).