2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile

C12H16N2O2 — CID 142397918

IUPAC2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile
SMILESCC1C(=O)C(C#N)CC2C(=O)N(C)CCC12
InChIInChI=1S/C12H16N2O2/c1-7-9-3-4-14(2)12(16)10(9)5-8(6-13)11(7)15/h7-10H,3-5H2,1-2H3
InChIKeyFQLGVLCTQZTTHV-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.83
Rot. Bonds

About 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile

2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile (PubChem CID 142397918) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile
PubChem CID142397918
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile
SMILESCC1C(=O)C(C#N)CC2C(=O)N(C)CCC12
InChIInChI=1S/C12H16N2O2/c1-7-9-3-4-14(2)12(16)10(9)5-8(6-13)11(7)15/h7-10H,3-5H2,1-2H3
InChIKeyFQLGVLCTQZTTHV-UHFFFAOYSA-N
XLogP0.83
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile?
The IUPAC name of 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile (CID 142397918) is 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile is CC1C(=O)C(C#N)CC2C(=O)N(C)CCC12.
What is the InChIKey of 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile?
The InChIKey is FQLGVLCTQZTTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7-9-3-4-14(2)12(16)10(9)5-8(6-13)11(7)15/h7-10H,3-5H2,1-2H3.
What are the key properties of 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile?
2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile has a molecular weight of 220.27 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,6-dioxo-4,4a,5,7,8,8a-hexahydro-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 142397918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).