4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile

C13H12N2O3 — CID 61356756

IUPAC4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile
SMILESCOc1ccc2c(c1)N(CCCC#N)C(=O)C2=O
InChIInChI=1S/C13H12N2O3/c1-18-9-4-5-10-11(8-9)15(7-3-2-6-14)13(17)12(10)16/h4-5,8H,2-3,7H2,1H3
InChIKeyMLQBOSOCOZXWPV-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.53
Rot. Bonds4

About 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile

4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile (PubChem CID 61356756) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile
PubChem CID61356756
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile
SMILESCOc1ccc2c(c1)N(CCCC#N)C(=O)C2=O
InChIInChI=1S/C13H12N2O3/c1-18-9-4-5-10-11(8-9)15(7-3-2-6-14)13(17)12(10)16/h4-5,8H,2-3,7H2,1H3
InChIKeyMLQBOSOCOZXWPV-UHFFFAOYSA-N
XLogP1.53
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile?
The IUPAC name of 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile (CID 61356756) is 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile.
What is the SMILES notation for 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile?
The canonical SMILES for 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile is COc1ccc2c(c1)N(CCCC#N)C(=O)C2=O.
What is the InChIKey of 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile?
The InChIKey is MLQBOSOCOZXWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-9-4-5-10-11(8-9)15(7-3-2-6-14)13(17)12(10)16/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile?
4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile has a molecular weight of 244.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile is sourced from PubChem (CID 61356756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).