9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile

C22H7FN6 — CID 72540001

IUPAC9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
SMILES[C-]#[N+]C(C#N)=C1c2ccc(-c3ccc(F)cc3)cc2-c2nc(C#N)c(C#N)nc21
InChIInChI=1S/C22H7FN6/c1-27-19(11-26)20-15-7-4-13(12-2-5-14(23)6-3-12)8-16(15)21-22(20)29-18(10-25)17(9-24)28-21/h2-8H
InChIKeyBHXNLOVIWWVOFN-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.21
Rot. Bonds1

About 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile

9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile (PubChem CID 72540001) has the molecular formula C22H7FN6 and a molecular weight of 374.34 g/mol. Its IUPAC name is 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
PubChem CID72540001
Molecular FormulaC22H7FN6
Molecular Weight374.34 g/mol
Exact Mass374.07
IUPAC Name9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
SMILES[C-]#[N+]C(C#N)=C1c2ccc(-c3ccc(F)cc3)cc2-c2nc(C#N)c(C#N)nc21
InChIInChI=1S/C22H7FN6/c1-27-19(11-26)20-15-7-4-13(12-2-5-14(23)6-3-12)8-16(15)21-22(20)29-18(10-25)17(9-24)28-21/h2-8H
InChIKeyBHXNLOVIWWVOFN-UHFFFAOYSA-N
XLogP4.21
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?
The IUPAC name of 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile (CID 72540001) is 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile is [C-]#[N+]C(C#N)=C1c2ccc(-c3ccc(F)cc3)cc2-c2nc(C#N)c(C#N)nc21.
What is the InChIKey of 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?
The InChIKey is BHXNLOVIWWVOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H7FN6/c1-27-19(11-26)20-15-7-4-13(12-2-5-14(23)6-3-12)8-16(15)21-22(20)29-18(10-25)17(9-24)28-21/h2-8H.
What are the key properties of 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?
9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 374.34 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[cyano(isocyano)methylidene]-6-(4-fluorophenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 72540001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).