7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile

C12H13N3O — CID 146152872

IUPAC7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile
SMILESCC(=O)N1CCc2ccc(C#N)nc2CC1
InChIInChI=1S/C12H13N3O/c1-9(16)15-6-4-10-2-3-11(8-13)14-12(10)5-7-15/h2-3H,4-7H2,1H3
InChIKeyDFPKZGGDNUESIG-UHFFFAOYSA-N
MW215.26 g/mol
LogP0.90
Rot. Bonds

About 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile

7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile (PubChem CID 146152872) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile.

Molecular Properties

Compound Name7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile
PubChem CID146152872
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile
SMILESCC(=O)N1CCc2ccc(C#N)nc2CC1
InChIInChI=1S/C12H13N3O/c1-9(16)15-6-4-10-2-3-11(8-13)14-12(10)5-7-15/h2-3H,4-7H2,1H3
InChIKeyDFPKZGGDNUESIG-UHFFFAOYSA-N
XLogP0.90
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 82624622
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721
6-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopropyl]naphthalene-2-carbonitrile
CID 18680070
1-acetyl-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 131086113
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile
CID 168544130
1-(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 69424274
1-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 129182181
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
CID 19883239
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile?
The IUPAC name of 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile (CID 146152872) is 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile.
What is the SMILES notation for 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile?
The canonical SMILES for 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile is CC(=O)N1CCc2ccc(C#N)nc2CC1.
What is the InChIKey of 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile?
The InChIKey is DFPKZGGDNUESIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9(16)15-6-4-10-2-3-11(8-13)14-12(10)5-7-15/h2-3H,4-7H2,1H3.
What are the key properties of 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile?
7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile is sourced from PubChem (CID 146152872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).