4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile

C22H22N2O2 — CID 44568120

IUPAC4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile
SMILESCCCC1(CCC)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H22N2O2/c1-3-13-22(14-4-2)19-8-6-5-7-18(19)20(25)24(21(22)26)17-11-9-16(15-23)10-12-17/h5-12H,3-4,13-14H2,1-2H3
InChIKeyFDHFECVDHUHCKV-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.58
Rot. Bonds5

About 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile

4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile (PubChem CID 44568120) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile
PubChem CID44568120
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile
SMILESCCCC1(CCC)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H22N2O2/c1-3-13-22(14-4-2)19-8-6-5-7-18(19)20(25)24(21(22)26)17-11-9-16(15-23)10-12-17/h5-12H,3-4,13-14H2,1-2H3
InChIKeyFDHFECVDHUHCKV-UHFFFAOYSA-N
XLogP4.58
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile?
The IUPAC name of 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile (CID 44568120) is 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile.
What is the SMILES notation for 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile?
The canonical SMILES for 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile is CCCC1(CCC)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21.
What is the InChIKey of 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile?
The InChIKey is FDHFECVDHUHCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-3-13-22(14-4-2)19-8-6-5-7-18(19)20(25)24(21(22)26)17-11-9-16(15-23)10-12-17/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile?
4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile has a molecular weight of 346.43 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile is sourced from PubChem (CID 44568120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).