ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea

C14H25BrN4O8 — CID 160902760

IUPACethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea
SMILESCCO.CCOC(=O)C(=O)CBr.CCOC(=O)c1coc(N)n1.NC(N)=O
InChIInChI=1S/C6H8N2O3.C5H7BrO3.C2H6O.CH4N2O/c1-2-10-5(9)4-3-11-6(7)8-4;1-2-9-5(8)4(7)3-6;1-2-3;2-1(3)4/h3H,2H2,1H3,(H2,7,8);2-3H2,1H3;3H,2H2,1H3;(H4,2,3,4)
InChIKeySPSOXHZEOOARHK-UHFFFAOYSA-N
MW457.28 g/mol
LogP-0.03
Rot. Bonds5

About ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea

ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea (PubChem CID 160902760) has the molecular formula C14H25BrN4O8 and a molecular weight of 457.28 g/mol. Its IUPAC name is ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea.

Molecular Properties

Compound Nameethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea
PubChem CID160902760
Molecular FormulaC14H25BrN4O8
Molecular Weight457.28 g/mol
Exact Mass456.09
IUPAC Nameethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea
SMILESCCO.CCOC(=O)C(=O)CBr.CCOC(=O)c1coc(N)n1.NC(N)=O
InChIInChI=1S/C6H8N2O3.C5H7BrO3.C2H6O.CH4N2O/c1-2-10-5(9)4-3-11-6(7)8-4;1-2-9-5(8)4(7)3-6;1-2-3;2-1(3)4/h3H,2H2,1H3,(H2,7,8);2-3H2,1H3;3H,2H2,1H3;(H4,2,3,4)
InChIKeySPSOXHZEOOARHK-UHFFFAOYSA-N
XLogP-0.03
TPSA211.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane
CID 157201999
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-oxazole-4-carboxylate
CID 114008821
(2-amino-1,3-oxazole-4-carbonyl)oxymethylphosphonic acid
CID 22280622
ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate
CID 151928550
2-amino-1,3-oxazole-4-carboxamide
CID 21094800
ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate
CID 159035617
ethyl 2-(3-amino-5-bromophenoxy)-1,3-oxazole-4-carboxylate
CID 103589113
ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate
CID 163648530
ethyl 2-[(E)-but-2-en-2-yl]-1,3-oxazole-4-carboxylate
CID 25215536
ethyl 2-[(E)-2-ethoxyethenyl]-1,3-oxazole-4-carboxylate
CID 15128948
ethyl 2-(4-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377091
3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate
CID 157084038

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea?
The IUPAC name of ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea (CID 160902760) is ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea.
What is the SMILES notation for ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea?
The canonical SMILES for ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea is CCO.CCOC(=O)C(=O)CBr.CCOC(=O)c1coc(N)n1.NC(N)=O.
What is the InChIKey of ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea?
The InChIKey is SPSOXHZEOOARHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3.C5H7BrO3.C2H6O.CH4N2O/c1-2-10-5(9)4-3-11-6(7)8-4;1-2-9-5(8)4(7)3-6;1-2-3;2-1(3)4/h3H,2H2,1H3,(H2,7,8);2-3H2,1H3;3H,2H2,1H3;(H4,2,3,4).
What are the key properties of ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea?
ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea has a molecular weight of 457.28 g/mol, XLogP of -0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea is sourced from PubChem (CID 160902760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).