3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one

C14H13NO4 — CID 3078219

IUPAC3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one
SMILESCCCC1=CC(=Cc2cccc([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C14H13NO4/c1-2-4-13-9-11(14(16)19-13)7-10-5-3-6-12(8-10)15(17)18/h3,5-9H,2,4H2,1H3
InChIKeyQHWXCIUOYMFCAZ-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.22
Rot. Bonds4

About 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one

3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one (PubChem CID 3078219) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one
PubChem CID3078219
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one
SMILESCCCC1=CC(=Cc2cccc([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C14H13NO4/c1-2-4-13-9-11(14(16)19-13)7-10-5-3-6-12(8-10)15(17)18/h3,5-9H,2,4H2,1H3
InChIKeyQHWXCIUOYMFCAZ-UHFFFAOYSA-N
XLogP3.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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

5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
CID 867798
(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
CID 2253200
(5E)-5-[(3-nitrophenyl)methylidene]furan-2-one
CID 13415920
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(3E)-5-(2,4-dimethylphenyl)-3-[(3-nitrophenyl)methylidene]-1H-pyrrol-2-one
CID 11012630
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
1-hex-1-enyl-3-nitrobenzene
CID 54569294
(5E)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 5467828
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
2-naphthalen-1-yl-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3361943
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one?
The IUPAC name of 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one (CID 3078219) is 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one.
What is the SMILES notation for 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one?
The canonical SMILES for 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one is CCCC1=CC(=Cc2cccc([N+](=O)[O-])c2)C(=O)O1.
What is the InChIKey of 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one?
The InChIKey is QHWXCIUOYMFCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-2-4-13-9-11(14(16)19-13)7-10-5-3-6-12(8-10)15(17)18/h3,5-9H,2,4H2,1H3.
What are the key properties of 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one?
3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one has a molecular weight of 259.26 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one is sourced from PubChem (CID 3078219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).