3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile

C22H9FN2O2 — CID 42613624

IUPAC3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
SMILESN#CC1=C2C(=NC1=O)c1cccc3c(C(=O)c4cccc(F)c4)ccc2c13
InChIInChI=1S/C22H9FN2O2/c23-12-4-1-3-11(9-12)21(26)14-7-8-15-18-13(14)5-2-6-16(18)20-19(15)17(10-24)22(27)25-20/h1-9H
InChIKeyMJXGTQYJSUVQII-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.83
Rot. Bonds2

About 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile

3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile (PubChem CID 42613624) has the molecular formula C22H9FN2O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile.

Molecular Properties

Compound Name3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
PubChem CID42613624
Molecular FormulaC22H9FN2O2
Molecular Weight352.32 g/mol
Exact Mass352.06
IUPAC Name3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
SMILESN#CC1=C2C(=NC1=O)c1cccc3c(C(=O)c4cccc(F)c4)ccc2c13
InChIInChI=1S/C22H9FN2O2/c23-12-4-1-3-11(9-12)21(26)14-7-8-15-18-13(14)5-2-6-16(18)20-19(15)17(10-24)22(27)25-20/h1-9H
InChIKeyMJXGTQYJSUVQII-UHFFFAOYSA-N
XLogP3.83
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The IUPAC name of 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile (CID 42613624) is 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile.
What is the SMILES notation for 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The canonical SMILES for 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile is N#CC1=C2C(=NC1=O)c1cccc3c(C(=O)c4cccc(F)c4)ccc2c13.
What is the InChIKey of 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The InChIKey is MJXGTQYJSUVQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9FN2O2/c23-12-4-1-3-11(9-12)21(26)14-7-8-15-18-13(14)5-2-6-16(18)20-19(15)17(10-24)22(27)25-20/h1-9H.
What are the key properties of 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile has a molecular weight of 352.32 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile is sourced from PubChem (CID 42613624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).