ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate

C9H12N2O5 — CID 60811614

IUPACethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H12N2O5/c1-2-15-9(12)6-10-5-7-3-4-8(16-7)11(13)14/h3-4,10H,2,5-6H2,1H3
InChIKeyHWCSGBPVQARLQP-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.84
Rot. Bonds6

About ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate

ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate (PubChem CID 60811614) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
PubChem CID60811614
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Nameethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H12N2O5/c1-2-15-9(12)6-10-5-7-3-4-8(16-7)11(13)14/h3-4,10H,2,5-6H2,1H3
InChIKeyHWCSGBPVQARLQP-UHFFFAOYSA-N
XLogP0.84
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
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

N,N-diethyl-2-[(5-nitrofuran-2-yl)methylamino]acetamide
CID 112689839
methyl 5-[[(2-ethoxy-2-oxoethyl)amino]methyl]furan-2-carboxylate
CID 60810799
ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate
CID 62027696
2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone
CID 112689835
3-ethoxy-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43765268
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride
CID 25008811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate?
The IUPAC name of ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate (CID 60811614) is ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate is CCOC(=O)CNCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate?
The InChIKey is HWCSGBPVQARLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-2-15-9(12)6-10-5-7-3-4-8(16-7)11(13)14/h3-4,10H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate?
ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate has a molecular weight of 228.20 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate is sourced from PubChem (CID 60811614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).