ethyl 2-(furan-2-yl)-3-nitropropanoate

C9H11NO5 — CID 101230332

IUPACethyl 2-(furan-2-yl)-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C9H11NO5/c1-2-14-9(11)7(6-10(12)13)8-4-3-5-15-8/h3-5,7H,2,6H2,1H3
InChIKeyKPSRXZFYTXUQNJ-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.20
Rot. Bonds5

About ethyl 2-(furan-2-yl)-3-nitropropanoate

ethyl 2-(furan-2-yl)-3-nitropropanoate (PubChem CID 101230332) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethyl 2-(furan-2-yl)-3-nitropropanoate.

Molecular Properties

Compound Nameethyl 2-(furan-2-yl)-3-nitropropanoate
PubChem CID101230332
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Nameethyl 2-(furan-2-yl)-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C9H11NO5/c1-2-14-9(11)7(6-10(12)13)8-4-3-5-15-8/h3-5,7H,2,6H2,1H3
InChIKeyKPSRXZFYTXUQNJ-UHFFFAOYSA-N
XLogP1.20
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-[(2R)-1-nitropropan-2-yl]furan
CID 11159438
N-[(1R)-1-(furan-2-yl)-2-nitroethyl]acetamide
CID 134967815
2-(1,3-dinitrobutan-2-yl)furan
CID 73035350
ethyl 2-acetamido-2-(furan-2-yl)acetate
CID 14212852
ethyl 2-[1-(furan-2-yl)ethylamino]propanoate
CID 61498285
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
ethyl N-[(1S)-1-(furan-2-yl)ethyl]carbamate
CID 81401192
ethyl N-[1-(furan-2-yl)ethyl]carbamate
CID 60660951
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
CID 81399972
(1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol
CID 44604534
ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate
CID 5051128
[3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11299776

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-2-yl)-3-nitropropanoate?
The IUPAC name of ethyl 2-(furan-2-yl)-3-nitropropanoate (CID 101230332) is ethyl 2-(furan-2-yl)-3-nitropropanoate.
What is the SMILES notation for ethyl 2-(furan-2-yl)-3-nitropropanoate?
The canonical SMILES for ethyl 2-(furan-2-yl)-3-nitropropanoate is CCOC(=O)C(C[N+](=O)[O-])c1ccco1.
What is the InChIKey of ethyl 2-(furan-2-yl)-3-nitropropanoate?
The InChIKey is KPSRXZFYTXUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-2-14-9(11)7(6-10(12)13)8-4-3-5-15-8/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-(furan-2-yl)-3-nitropropanoate?
ethyl 2-(furan-2-yl)-3-nitropropanoate has a molecular weight of 213.19 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-yl)-3-nitropropanoate is sourced from PubChem (CID 101230332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).