1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile

C9H7N3 — CID 143712605

IUPAC1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile
SMILESN#CC1=CN=c2[nH]ccc2=CC1
InChIInChI=1S/C9H7N3/c10-5-7-1-2-8-3-4-11-9(8)12-6-7/h2-4,6H,1H2,(H,11,12)
InChIKeyVLAMMZDRXJZDPH-UHFFFAOYSA-N
MW157.18 g/mol
LogP0.23
Rot. Bonds

About 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile

1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile (PubChem CID 143712605) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile.

Molecular Properties

Compound Name1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile
PubChem CID143712605
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Name1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile
SMILESN#CC1=CN=c2[nH]ccc2=CC1
InChIInChI=1S/C9H7N3/c10-5-7-1-2-8-3-4-11-9(8)12-6-7/h2-4,6H,1H2,(H,11,12)
InChIKeyVLAMMZDRXJZDPH-UHFFFAOYSA-N
XLogP0.23
TPSA51.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.18
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile?
The IUPAC name of 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile (CID 143712605) is 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile.
What is the SMILES notation for 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile?
The canonical SMILES for 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile is N#CC1=CN=c2[nH]ccc2=CC1.
What is the InChIKey of 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile?
The InChIKey is VLAMMZDRXJZDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c10-5-7-1-2-8-3-4-11-9(8)12-6-7/h2-4,6H,1H2,(H,11,12).
What are the key properties of 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile?
1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile has a molecular weight of 157.18 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydropyrrolo[2,3-b]azepine-6-carbonitrile is sourced from PubChem (CID 143712605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).