3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one

C12H9NO4 — CID 131878309

IUPAC3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one
SMILESCC1=CC(=Cc2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C12H9NO4/c1-8-6-11(17-12(8)14)7-9-2-4-10(5-3-9)13(15)16/h2-7H,1H3
InChIKeySHTMWFDOPZQQAA-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.44
Rot. Bonds2

About 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one

3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one (PubChem CID 131878309) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one
PubChem CID131878309
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one
SMILESCC1=CC(=Cc2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C12H9NO4/c1-8-6-11(17-12(8)14)7-9-2-4-10(5-3-9)13(15)16/h2-7H,1H3
InChIKeySHTMWFDOPZQQAA-UHFFFAOYSA-N
XLogP2.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(4-nitrophenyl)methylidene]furan-2-one
CID 6041483
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 890303
(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one
CID 14203214
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
(2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 91988248
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(4E)-4-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-oxazolidin-2-one
CID 138858138
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one (CID 131878309) is 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one is CC1=CC(=Cc2ccc([N+](=O)[O-])cc2)OC1=O.
What is the InChIKey of 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one?
The InChIKey is SHTMWFDOPZQQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-8-6-11(17-12(8)14)7-9-2-4-10(5-3-9)13(15)16/h2-7H,1H3.
What are the key properties of 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one?
3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one has a molecular weight of 231.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 131878309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).