ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate

C9H9NO5 — CID 899314

IUPACethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO5/c1-2-14-9(11)6-4-7-3-5-8(15-7)10(12)13/h3-6H,2H2,1H3/b6-4+
InChIKeyWGROOPOBLKUOMN-GQCTYLIASA-N
MW211.17 g/mol
LogP1.76
Rot. Bonds4

About ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate

ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate (PubChem CID 899314) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
PubChem CID899314
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Nameethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO5/c1-2-14-9(11)6-4-7-3-5-8(15-7)10(12)13/h3-6H,2H2,1H3/b6-4+
InChIKeyWGROOPOBLKUOMN-GQCTYLIASA-N
XLogP1.76
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nifuroxime
CID 5373493
5-Nitrofurfural
CID 12774
3-(5-Nitro-2-furyl)acrylic acid
CID 702695
5-Nitro-2-furanmethanediol diacetate
CID 7097
5-Nitro-2-furaldoxime
CID 6478035
Methyl 5-nitro-2-furoate
CID 94882
5-Nitrofuryl-2-acrolein
CID 5462962
2-(Methoxymethyl)-5-nitrofuran
CID 11469
2-Nitro-5-((1E)-2-nitroethenyl)furan
CID 5355406
2-Acetyl-5-nitrofuran
CID 21348
Nsc59984
CID 5356520
5-Nitrofurfuryl alcohol
CID 17230

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate (CID 899314) is ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
The InChIKey is WGROOPOBLKUOMN-GQCTYLIASA-N. The full InChI is InChI=1S/C9H9NO5/c1-2-14-9(11)6-4-7-3-5-8(15-7)10(12)13/h3-6H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate has a molecular weight of 211.17 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 899314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).