2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile

C23H19N3O2 — CID 102223443

IUPAC2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile
SMILESCCCCN1C(=O)c2cccc3c(C(C#N)c4ccccn4)ccc(c23)C1=O
InChIInChI=1S/C23H19N3O2/c1-2-3-13-26-22(27)17-8-6-7-16-15(10-11-18(21(16)17)23(26)28)19(14-24)20-9-4-5-12-25-20/h4-12,19H,2-3,13H2,1H3
InChIKeyAXXUYVSSCBXXPI-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.29
Rot. Bonds5

About 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile

2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile (PubChem CID 102223443) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile
PubChem CID102223443
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile
SMILESCCCCN1C(=O)c2cccc3c(C(C#N)c4ccccn4)ccc(c23)C1=O
InChIInChI=1S/C23H19N3O2/c1-2-3-13-26-22(27)17-8-6-7-16-15(10-11-18(21(16)17)23(26)28)19(14-24)20-9-4-5-12-25-20/h4-12,19H,2-3,13H2,1H3
InChIKeyAXXUYVSSCBXXPI-UHFFFAOYSA-N
XLogP4.29
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
CID 102216269
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione
CID 154730932
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 102398867
5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 139187783
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
CID 132523078
2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 162640324
2,2-dipyridin-2-ylacetonitrile
CID 14006057
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile (CID 102223443) is 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile is CCCCN1C(=O)c2cccc3c(C(C#N)c4ccccn4)ccc(c23)C1=O.
What is the InChIKey of 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile?
The InChIKey is AXXUYVSSCBXXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-2-3-13-26-22(27)17-8-6-7-16-15(10-11-18(21(16)17)23(26)28)19(14-24)20-9-4-5-12-25-20/h4-12,19H,2-3,13H2,1H3.
What are the key properties of 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile?
2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile has a molecular weight of 369.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 102223443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).