4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile

C9H6FN3 — CID 142987041

IUPAC4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile
SMILESN#CC1=c2[nH]ccc2=C(F)CC=N1
InChIInChI=1S/C9H6FN3/c10-7-2-4-12-8(5-11)9-6(7)1-3-13-9/h1,3-4,13H,2H2
InChIKeyBTYPRPJBGUBDJE-UHFFFAOYSA-N
MW175.17 g/mol
LogP0.20
Rot. Bonds

About 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile

4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile (PubChem CID 142987041) has the molecular formula C9H6FN3 and a molecular weight of 175.17 g/mol. Its IUPAC name is 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile
PubChem CID142987041
Molecular FormulaC9H6FN3
Molecular Weight175.17 g/mol
Exact Mass175.05
IUPAC Name4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile
SMILESN#CC1=c2[nH]ccc2=C(F)CC=N1
InChIInChI=1S/C9H6FN3/c10-7-2-4-12-8(5-11)9-6(7)1-3-13-9/h1,3-4,13H,2H2
InChIKeyBTYPRPJBGUBDJE-UHFFFAOYSA-N
XLogP0.20
TPSA51.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile?
The IUPAC name of 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile (CID 142987041) is 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile.
What is the SMILES notation for 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile?
The canonical SMILES for 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile is N#CC1=c2[nH]ccc2=C(F)CC=N1.
What is the InChIKey of 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile?
The InChIKey is BTYPRPJBGUBDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3/c10-7-2-4-12-8(5-11)9-6(7)1-3-13-9/h1,3-4,13H,2H2.
What are the key properties of 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile?
4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile has a molecular weight of 175.17 g/mol, XLogP of 0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,5-dihydropyrrolo[2,3-c]azepine-8-carbonitrile is sourced from PubChem (CID 142987041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).