3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile

C17H12N2O2 — CID 61146244

IUPAC3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile
SMILESCc1cccc2c1N(Cc1cccc(C#N)c1)C(=O)C2=O
InChIInChI=1S/C17H12N2O2/c1-11-4-2-7-14-15(11)19(17(21)16(14)20)10-13-6-3-5-12(8-13)9-18/h2-8H,10H2,1H3
InChIKeyDLXJHOSSUBKHAC-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.60
Rot. Bonds2

About 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile

3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile (PubChem CID 61146244) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile
PubChem CID61146244
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile
SMILESCc1cccc2c1N(Cc1cccc(C#N)c1)C(=O)C2=O
InChIInChI=1S/C17H12N2O2/c1-11-4-2-7-14-15(11)19(17(21)16(14)20)10-13-6-3-5-12(8-13)9-18/h2-8H,10H2,1H3
InChIKeyDLXJHOSSUBKHAC-UHFFFAOYSA-N
XLogP2.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-7-methylindole-2,3-dione
CID 61146711
2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile
CID 4730287
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
CID 8626667
7-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]indole-2,3-dione
CID 61147506
1-[(2-bromophenyl)methyl]-7-methylindole-2,3-dione
CID 61146245
1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione
CID 129218535
1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61146079
1-(3-aminopropyl)-7-methylindole-2,3-dione
CID 84622799
7-methyl-1-(2-oxobutyl)indole-2,3-dione
CID 62039974
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
CID 24699758
3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
7-methyl-1-[(3-propylimidazol-4-yl)methyl]indole-2,3-dione
CID 66153029

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile (CID 61146244) is 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile is Cc1cccc2c1N(Cc1cccc(C#N)c1)C(=O)C2=O.
What is the InChIKey of 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile?
The InChIKey is DLXJHOSSUBKHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-11-4-2-7-14-15(11)19(17(21)16(14)20)10-13-6-3-5-12(8-13)9-18/h2-8H,10H2,1H3.
What are the key properties of 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile?
3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 61146244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).