ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate

C10H12N2O7 — CID 44522892

IUPACethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(CO)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H12N2O7/c1-2-18-10(15)6(5-13)11-9(14)7-3-4-8(19-7)12(16)17/h3-4,6,13H,2,5H2,1H3,(H,11,14)
InChIKeyZSWOPBZJGMWIAP-UHFFFAOYSA-N
MW272.21 g/mol
LogP-0.16
Rot. Bonds6

About ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate

ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate (PubChem CID 44522892) has the molecular formula C10H12N2O7 and a molecular weight of 272.21 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
PubChem CID44522892
Molecular FormulaC10H12N2O7
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Nameethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(CO)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H12N2O7/c1-2-18-10(15)6(5-13)11-9(14)7-3-4-8(19-7)12(16)17/h3-4,6,13H,2,5H2,1H3,(H,11,14)
InChIKeyZSWOPBZJGMWIAP-UHFFFAOYSA-N
XLogP-0.16
TPSA131.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
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

N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 694001
[2-(Cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387307
(2-Ethyl-piperidin-1-yl)-(5-nitro-furan-2-yl)-methanone
CID 2836735
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217
N-cyclohexyl-5-nitrofuran-2-carboxamide
CID 840339
Morpholine, 4-(5-nitro-2-furoyl)-
CID 2796391
2-Furancarboxamide, 5-nitro-N-(2-(1-piperidinyl)ethyl)-, monohydrochloride
CID 3077121
N-(6-methoxyhexyl)-5-nitrofuran-2-carboxamide
CID 137644317
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2369741
[2-(Cyclopentylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2395291
5-nitro-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 2842531
5-nitro-N-(1-phenylethyl)furan-2-carboxamide
CID 2842604

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate (CID 44522892) is ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate is CCOC(=O)C(CO)NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
The InChIKey is ZSWOPBZJGMWIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7/c1-2-18-10(15)6(5-13)11-9(14)7-3-4-8(19-7)12(16)17/h3-4,6,13H,2,5H2,1H3,(H,11,14).
What are the key properties of ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate has a molecular weight of 272.21 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate is sourced from PubChem (CID 44522892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).