1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine

C11H9FN4O — CID 142011117

IUPAC1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine
SMILESCc1cc2cc(/N=C(\N)NC#N)cc(F)c2o1
InChIInChI=1S/C11H9FN4O/c1-6-2-7-3-8(16-11(14)15-5-13)4-9(12)10(7)17-6/h2-4H,1H3,(H3,14,15,16)
InChIKeyXKALAWBKSKRDIC-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.90
Rot. Bonds1

About 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine

1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine (PubChem CID 142011117) has the molecular formula C11H9FN4O and a molecular weight of 232.22 g/mol. Its IUPAC name is 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine
PubChem CID142011117
Molecular FormulaC11H9FN4O
Molecular Weight232.22 g/mol
Exact Mass232.08
IUPAC Name1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine
SMILESCc1cc2cc(/N=C(\N)NC#N)cc(F)c2o1
InChIInChI=1S/C11H9FN4O/c1-6-2-7-3-8(16-11(14)15-5-13)4-9(12)10(7)17-6/h2-4H,1H3,(H3,14,15,16)
InChIKeyXKALAWBKSKRDIC-UHFFFAOYSA-N
XLogP1.90
TPSA87.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine?
The IUPAC name of 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine (CID 142011117) is 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine.
What is the SMILES notation for 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine?
The canonical SMILES for 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine is Cc1cc2cc(/N=C(\N)NC#N)cc(F)c2o1.
What is the InChIKey of 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine?
The InChIKey is XKALAWBKSKRDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O/c1-6-2-7-3-8(16-11(14)15-5-13)4-9(12)10(7)17-6/h2-4H,1H3,(H3,14,15,16).
What are the key properties of 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine?
1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine has a molecular weight of 232.22 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(7-fluoro-2-methyl-1-benzofuran-5-yl)guanidine is sourced from PubChem (CID 142011117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).