1-methyl-2,3-dioxoindole-4-carbonitrile

C10H6N2O2 — CID 162355352

IUPAC1-methyl-2,3-dioxoindole-4-carbonitrile
SMILESCN1C(=O)C(=O)c2c(C#N)cccc21
InChIInChI=1S/C10H6N2O2/c1-12-7-4-2-3-6(5-11)8(7)9(13)10(12)14/h2-4H,1H3
InChIKeyOKBSOHWFKYXCGW-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.72
Rot. Bonds

About 1-methyl-2,3-dioxoindole-4-carbonitrile

1-methyl-2,3-dioxoindole-4-carbonitrile (PubChem CID 162355352) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 1-methyl-2,3-dioxoindole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-2,3-dioxoindole-4-carbonitrile
PubChem CID162355352
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name1-methyl-2,3-dioxoindole-4-carbonitrile
SMILESCN1C(=O)C(=O)c2c(C#N)cccc21
InChIInChI=1S/C10H6N2O2/c1-12-7-4-2-3-6(5-11)8(7)9(13)10(12)14/h2-4H,1H3
InChIKeyOKBSOHWFKYXCGW-UHFFFAOYSA-N
XLogP0.72
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dioxoindole-4-carbonitrile?
The IUPAC name of 1-methyl-2,3-dioxoindole-4-carbonitrile (CID 162355352) is 1-methyl-2,3-dioxoindole-4-carbonitrile.
What is the SMILES notation for 1-methyl-2,3-dioxoindole-4-carbonitrile?
The canonical SMILES for 1-methyl-2,3-dioxoindole-4-carbonitrile is CN1C(=O)C(=O)c2c(C#N)cccc21.
What is the InChIKey of 1-methyl-2,3-dioxoindole-4-carbonitrile?
The InChIKey is OKBSOHWFKYXCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c1-12-7-4-2-3-6(5-11)8(7)9(13)10(12)14/h2-4H,1H3.
What are the key properties of 1-methyl-2,3-dioxoindole-4-carbonitrile?
1-methyl-2,3-dioxoindole-4-carbonitrile has a molecular weight of 186.17 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dioxoindole-4-carbonitrile is sourced from PubChem (CID 162355352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).