ethyl 2-[5-(nitromethyl)furan-2-yl]acetate

C9H11NO5 — CID 101021120

IUPACethyl 2-[5-(nitromethyl)furan-2-yl]acetate
SMILESCCOC(=O)Cc1ccc(C[N+](=O)[O-])o1
InChIInChI=1S/C9H11NO5/c1-2-14-9(11)5-7-3-4-8(15-7)6-10(12)13/h3-4H,2,5-6H2,1H3
InChIKeySCXBVTHKUCXWEH-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.16
Rot. Bonds5

About ethyl 2-[5-(nitromethyl)furan-2-yl]acetate

ethyl 2-[5-(nitromethyl)furan-2-yl]acetate (PubChem CID 101021120) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethyl 2-[5-(nitromethyl)furan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(nitromethyl)furan-2-yl]acetate
PubChem CID101021120
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Nameethyl 2-[5-(nitromethyl)furan-2-yl]acetate
SMILESCCOC(=O)Cc1ccc(C[N+](=O)[O-])o1
InChIInChI=1S/C9H11NO5/c1-2-14-9(11)5-7-3-4-8(15-7)6-10(12)13/h3-4H,2,5-6H2,1H3
InChIKeySCXBVTHKUCXWEH-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
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

ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
CID 20798386
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
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CID 60811614
ethyl 2-(5-chloro-1-benzofuran-2-yl)acetate
CID 82645490
ethyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 118437547
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate
CID 133096630
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate
CID 62027696
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
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ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(nitromethyl)furan-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(nitromethyl)furan-2-yl]acetate (CID 101021120) is ethyl 2-[5-(nitromethyl)furan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(nitromethyl)furan-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(nitromethyl)furan-2-yl]acetate is CCOC(=O)Cc1ccc(C[N+](=O)[O-])o1.
What is the InChIKey of ethyl 2-[5-(nitromethyl)furan-2-yl]acetate?
The InChIKey is SCXBVTHKUCXWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-2-14-9(11)5-7-3-4-8(15-7)6-10(12)13/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[5-(nitromethyl)furan-2-yl]acetate?
ethyl 2-[5-(nitromethyl)furan-2-yl]acetate has a molecular weight of 213.19 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(nitromethyl)furan-2-yl]acetate is sourced from PubChem (CID 101021120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).