(E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one

C13H9NO4 — CID 5335948

IUPAC(E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO4/c15-13(7-6-12-5-2-8-18-12)10-3-1-4-11(9-10)14(16)17/h1-9H/b7-6+
InChIKeyDUWCFILRTWWPFG-VOTSOKGWSA-N
MW243.22 g/mol
LogP3.08
Rot. Bonds4

About (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one

(E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 5335948) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID5335948
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name(E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO4/c15-13(7-6-12-5-2-8-18-12)10-3-1-4-11(9-10)14(16)17/h1-9H/b7-6+
InChIKeyDUWCFILRTWWPFG-VOTSOKGWSA-N
XLogP3.08
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 5335948) is (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is DUWCFILRTWWPFG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H9NO4/c15-13(7-6-12-5-2-8-18-12)10-3-1-4-11(9-10)14(16)17/h1-9H/b7-6+.
What are the key properties of (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 243.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5335948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).