2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole

C11H6ClFN2 — CID 138110911

IUPAC2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole
SMILES[C-]#[N+]c1cc(-c2ccc(F)cc2)[nH]c1Cl
InChIInChI=1S/C11H6ClFN2/c1-14-10-6-9(15-11(10)12)7-2-4-8(13)5-3-7/h2-6,15H
InChIKeyBSOGCORCLVVHMH-UHFFFAOYSA-N
MW220.63 g/mol
LogP4.02
Rot. Bonds1

About 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole

2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole (PubChem CID 138110911) has the molecular formula C11H6ClFN2 and a molecular weight of 220.63 g/mol. Its IUPAC name is 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole.

Molecular Properties

Compound Name2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole
PubChem CID138110911
Molecular FormulaC11H6ClFN2
Molecular Weight220.63 g/mol
Exact Mass220.02
IUPAC Name2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole
SMILES[C-]#[N+]c1cc(-c2ccc(F)cc2)[nH]c1Cl
InChIInChI=1S/C11H6ClFN2/c1-14-10-6-9(15-11(10)12)7-2-4-8(13)5-3-7/h2-6,15H
InChIKeyBSOGCORCLVVHMH-UHFFFAOYSA-N
XLogP4.02
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole?
The IUPAC name of 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole (CID 138110911) is 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole.
What is the SMILES notation for 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole?
The canonical SMILES for 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole is [C-]#[N+]c1cc(-c2ccc(F)cc2)[nH]c1Cl.
What is the InChIKey of 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole?
The InChIKey is BSOGCORCLVVHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2/c1-14-10-6-9(15-11(10)12)7-2-4-8(13)5-3-7/h2-6,15H.
What are the key properties of 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole?
2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole has a molecular weight of 220.63 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-fluorophenyl)-3-isocyano-1H-pyrrole is sourced from PubChem (CID 138110911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).