3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one

C16H10FNO4 — CID 175997653

IUPAC3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one
SMILESCc1ccc(C=C2OC(=O)c3cc([N+](=O)[O-])ccc32)cc1F
InChIInChI=1S/C16H10FNO4/c1-9-2-3-10(6-14(9)17)7-15-12-5-4-11(18(20)21)8-13(12)16(19)22-15/h2-8H,1H3
InChIKeyHXNMNTZVEJRNJM-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.71
Rot. Bonds2

About 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one

3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one (PubChem CID 175997653) has the molecular formula C16H10FNO4 and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one
PubChem CID175997653
Molecular FormulaC16H10FNO4
Molecular Weight299.26 g/mol
Exact Mass299.06
IUPAC Name3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one
SMILESCc1ccc(C=C2OC(=O)c3cc([N+](=O)[O-])ccc32)cc1F
InChIInChI=1S/C16H10FNO4/c1-9-2-3-10(6-14(9)17)7-15-12-5-4-11(18(20)21)8-13(12)16(19)22-15/h2-8H,1H3
InChIKeyHXNMNTZVEJRNJM-UHFFFAOYSA-N
XLogP3.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.71
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one?
The IUPAC name of 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one (CID 175997653) is 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one.
What is the SMILES notation for 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one?
The canonical SMILES for 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one is Cc1ccc(C=C2OC(=O)c3cc([N+](=O)[O-])ccc32)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one?
The InChIKey is HXNMNTZVEJRNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO4/c1-9-2-3-10(6-14(9)17)7-15-12-5-4-11(18(20)21)8-13(12)16(19)22-15/h2-8H,1H3.
What are the key properties of 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one?
3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one has a molecular weight of 299.26 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylphenyl)methylidene]-6-nitro-2-benzofuran-1-one is sourced from PubChem (CID 175997653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).