2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile

C11H8N2O2 — CID 4730287

IUPAC2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile
SMILESCc1cccc2c1N(CC#N)C(=O)C2=O
InChIInChI=1S/C11H8N2O2/c1-7-3-2-4-8-9(7)13(6-5-12)11(15)10(8)14/h2-4H,6H2,1H3
InChIKeyCFZHRMSXMAMWDE-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.05
Rot. Bonds1

About 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile

2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile (PubChem CID 4730287) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile
PubChem CID4730287
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile
SMILESCc1cccc2c1N(CC#N)C(=O)C2=O
InChIInChI=1S/C11H8N2O2/c1-7-3-2-4-8-9(7)13(6-5-12)11(15)10(8)14/h2-4H,6H2,1H3
InChIKeyCFZHRMSXMAMWDE-UHFFFAOYSA-N
XLogP1.05
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile?
The IUPAC name of 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile (CID 4730287) is 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile.
What is the SMILES notation for 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile?
The canonical SMILES for 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile is Cc1cccc2c1N(CC#N)C(=O)C2=O.
What is the InChIKey of 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile?
The InChIKey is CFZHRMSXMAMWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-7-3-2-4-8-9(7)13(6-5-12)11(15)10(8)14/h2-4H,6H2,1H3.
What are the key properties of 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile?
2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile is sourced from PubChem (CID 4730287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).