1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene

C9H5ClFN — CID 102320846

IUPAC1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene
SMILES[C-]#[N+]/C(Cl)=C\c1ccc(F)cc1
InChIInChI=1S/C9H5ClFN/c1-12-9(10)6-7-2-4-8(11)5-3-7/h2-6H/b9-6-
InChIKeyIUQOXHQJWNEDLI-TWGQIWQCSA-N
MW181.60 g/mol
LogP3.28
Rot. Bonds1

About 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene

1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene (PubChem CID 102320846) has the molecular formula C9H5ClFN and a molecular weight of 181.60 g/mol. Its IUPAC name is 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene
PubChem CID102320846
Molecular FormulaC9H5ClFN
Molecular Weight181.60 g/mol
Exact Mass181.01
IUPAC Name1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene
SMILES[C-]#[N+]/C(Cl)=C\c1ccc(F)cc1
InChIInChI=1S/C9H5ClFN/c1-12-9(10)6-7-2-4-8(11)5-3-7/h2-6H/b9-6-
InChIKeyIUQOXHQJWNEDLI-TWGQIWQCSA-N
XLogP3.28
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.60
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene?
The IUPAC name of 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene (CID 102320846) is 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene?
The canonical SMILES for 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene is [C-]#[N+]/C(Cl)=C\c1ccc(F)cc1.
What is the InChIKey of 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene?
The InChIKey is IUQOXHQJWNEDLI-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H5ClFN/c1-12-9(10)6-7-2-4-8(11)5-3-7/h2-6H/b9-6-.
What are the key properties of 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene?
1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene has a molecular weight of 181.60 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-chloro-2-isocyanoethenyl]-4-fluorobenzene is sourced from PubChem (CID 102320846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).