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'}

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Related Compounds

4-(5-methoxy-2,3-dioxoindol-1-yl)butanenitrile
CID 61356270
1-butyl-6-methoxyindole-2,3-dione
CID 25194457
1-(2-fluoroethyl)-6-methoxyindole-2,3-dione
CID 80695416
6-methoxy-1-(5-oxohexyl)indole-2,3-dione
CID 62023099
6-methoxy-1-(4-oxohexyl)indole-2,3-dione
CID 106801732
6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-2,3-dione
CID 115942889
4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile
CID 114992908
6-methoxy-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61356415
1-[[bis(2-methylpropyl)amino]methyl]-6-methoxyindole-2,3-dione
CID 52579710
4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
CID 67819482
1-heptyl-5-methoxyindole-2,3-dione
CID 61354808
5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione
CID 63191796

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).