ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate

C11H16N2O5 — CID 62027696

IUPACethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate
SMILESCCOC(=O)CN(CC)Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H16N2O5/c1-3-12(8-11(14)17-4-2)7-9-5-6-10(18-9)13(15)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKYCOZFGIJSGDNQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.57
Rot. Bonds7

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

ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate (PubChem CID 62027696) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate
PubChem CID62027696
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Nameethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate
SMILESCCOC(=O)CN(CC)Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H16N2O5/c1-3-12(8-11(14)17-4-2)7-9-5-6-10(18-9)13(15)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKYCOZFGIJSGDNQ-UHFFFAOYSA-N
XLogP1.57
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
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

ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614
methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate
CID 62026456
ethyl 2-[(5-methylfuran-2-yl)methyl-prop-2-enylamino]acetate
CID 115539193
(5-nitrofuran-2-yl)methanamine
CID 13211642
N,N-diethyl-2-[(5-nitrofuran-2-yl)methylamino]acetamide
CID 112689839
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278
1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol
CID 62335414
ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
CID 791307
ethyl 2-[5-(nitromethyl)furan-2-yl]acetate
CID 101021120
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 62028737

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate (CID 62027696) is ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate is CCOC(=O)CN(CC)Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate?
The InChIKey is KYCOZFGIJSGDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-3-12(8-11(14)17-4-2)7-9-5-6-10(18-9)13(15)16/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate?
ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate has a molecular weight of 256.26 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate is sourced from PubChem (CID 62027696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).