(3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one

C12H7FN4O4 — CID 67354053

IUPAC(3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one
SMILESCn1cnc(/C=C2\OC(=O)c3cc(F)cc([N+](=O)[O-])c32)n1
InChIInChI=1S/C12H7FN4O4/c1-16-5-14-10(15-16)4-9-11-7(12(18)21-9)2-6(13)3-8(11)17(19)20/h2-5H,1H3/b9-4-
InChIKeyFRWQVDJZEJBIRX-WTKPLQERSA-N
MW290.21 g/mol
LogP1.53
Rot. Bonds2

About (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one

(3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one (PubChem CID 67354053) has the molecular formula C12H7FN4O4 and a molecular weight of 290.21 g/mol. Its IUPAC name is (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one
PubChem CID67354053
Molecular FormulaC12H7FN4O4
Molecular Weight290.21 g/mol
Exact Mass290.05
IUPAC Name(3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one
SMILESCn1cnc(/C=C2\OC(=O)c3cc(F)cc([N+](=O)[O-])c32)n1
InChIInChI=1S/C12H7FN4O4/c1-16-5-14-10(15-16)4-9-11-7(12(18)21-9)2-6(13)3-8(11)17(19)20/h2-5H,1H3/b9-4-
InChIKeyFRWQVDJZEJBIRX-WTKPLQERSA-N
XLogP1.53
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one?
The IUPAC name of (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one (CID 67354053) is (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one is Cn1cnc(/C=C2\OC(=O)c3cc(F)cc([N+](=O)[O-])c32)n1.
What is the InChIKey of (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one?
The InChIKey is FRWQVDJZEJBIRX-WTKPLQERSA-N. The full InChI is InChI=1S/C12H7FN4O4/c1-16-5-14-10(15-16)4-9-11-7(12(18)21-9)2-6(13)3-8(11)17(19)20/h2-5H,1H3/b9-4-.
What are the key properties of (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one?
(3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one has a molecular weight of 290.21 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one is sourced from PubChem (CID 67354053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).