(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one

C15H8BrNO4 — CID 18823392

IUPAC(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)Oc2ccc(Br)cc21
InChIInChI=1S/C15H8BrNO4/c16-10-4-5-13-12(8-10)15(18)14(21-13)7-9-2-1-3-11(6-9)17(19)20/h1-8H/b14-7-
InChIKeyLCRKHGLXFUCMAX-AUWJEWJLSA-N
MW346.14 g/mol
LogP3.97
Rot. Bonds2

About (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one

(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 18823392) has the molecular formula C15H8BrNO4 and a molecular weight of 346.14 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
PubChem CID18823392
Molecular FormulaC15H8BrNO4
Molecular Weight346.14 g/mol
Exact Mass344.96
IUPAC Name(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)Oc2ccc(Br)cc21
InChIInChI=1S/C15H8BrNO4/c16-10-4-5-13-12(8-10)15(18)14(21-13)7-9-2-1-3-11(6-9)17(19)20/h1-8H/b14-7-
InChIKeyLCRKHGLXFUCMAX-AUWJEWJLSA-N
XLogP3.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 53.97
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 (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one (CID 18823392) is (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2cccc([N+](=O)[O-])c2)Oc2ccc(Br)cc21.
What is the InChIKey of (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is LCRKHGLXFUCMAX-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H8BrNO4/c16-10-4-5-13-12(8-10)15(18)14(21-13)7-9-2-1-3-11(6-9)17(19)20/h1-8H/b14-7-.
What are the key properties of (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one?
(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 346.14 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).