ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate

C9H9NO5 — CID 142461568

IUPACethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-2-15-9(11)8(10(12)13)5-7-3-4-14-6-7/h3-6H,2H2,1H3/b8-5+
InChIKeyUJQSORGRWPCCPC-VMPITWQZSA-N
MW211.17 g/mol
LogP1.46
Rot. Bonds4

About ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate

ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate (PubChem CID 142461568) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate
PubChem CID142461568
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Nameethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-2-15-9(11)8(10(12)13)5-7-3-4-14-6-7/h3-6H,2H2,1H3/b8-5+
InChIKeyUJQSORGRWPCCPC-VMPITWQZSA-N
XLogP1.46
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 ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate?
The IUPAC name of ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate (CID 142461568) is ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate is CCOC(=O)/C(=C\c1ccoc1)[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate?
The InChIKey is UJQSORGRWPCCPC-VMPITWQZSA-N. The full InChI is InChI=1S/C9H9NO5/c1-2-15-9(11)8(10(12)13)5-7-3-4-14-6-7/h3-6H,2H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate?
ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate has a molecular weight of 211.17 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(furan-3-yl)-2-nitroprop-2-enoate is sourced from PubChem (CID 142461568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).