3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile

C15H15N3O2 — CID 107071997

IUPAC3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
SMILESCC1CCCN2C(=O)N(c3cccc(C#N)c3)C(=O)C12
InChIInChI=1S/C15H15N3O2/c1-10-4-3-7-17-13(10)14(19)18(15(17)20)12-6-2-5-11(8-12)9-16/h2,5-6,8,10,13H,3-4,7H2,1H3
InChIKeyRKUQVHNVHPPCIG-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.13
Rot. Bonds1

About 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile

3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile (PubChem CID 107071997) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
PubChem CID107071997
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
SMILESCC1CCCN2C(=O)N(c3cccc(C#N)c3)C(=O)C12
InChIInChI=1S/C15H15N3O2/c1-10-4-3-7-17-13(10)14(19)18(15(17)20)12-6-2-5-11(8-12)9-16/h2,5-6,8,10,13H,3-4,7H2,1H3
InChIKeyRKUQVHNVHPPCIG-UHFFFAOYSA-N
XLogP2.13
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile
CID 102894878
4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836248
4-[(8R,8aS)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836245
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
CID 102816646
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
CID 63789453
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599
3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile
CID 43558115
3-(2-propylpiperidin-1-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile?
The IUPAC name of 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile (CID 107071997) is 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile.
What is the SMILES notation for 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile?
The canonical SMILES for 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile is CC1CCCN2C(=O)N(c3cccc(C#N)c3)C(=O)C12.
What is the InChIKey of 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile?
The InChIKey is RKUQVHNVHPPCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-4-3-7-17-13(10)14(19)18(15(17)20)12-6-2-5-11(8-12)9-16/h2,5-6,8,10,13H,3-4,7H2,1H3.
What are the key properties of 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile?
3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile is sourced from PubChem (CID 107071997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).