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

C10H6N2O2 — CID 19772327

IUPAC2-(2,3-dioxoindol-1-yl)acetonitrile
SMILESN#CCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C10H6N2O2/c11-5-6-12-8-4-2-1-3-7(8)9(13)10(12)14/h1-4H,6H2
InChIKeyCCHUXVVCWZTMKB-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.74
Rot. Bonds1

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

2-(2,3-dioxoindol-1-yl)acetonitrile (PubChem CID 19772327) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-(2,3-dioxoindol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,3-dioxoindol-1-yl)acetonitrile
PubChem CID19772327
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name2-(2,3-dioxoindol-1-yl)acetonitrile
SMILESN#CCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C10H6N2O2/c11-5-6-12-8-4-2-1-3-7(8)9(13)10(12)14/h1-4H,6H2
InChIKeyCCHUXVVCWZTMKB-UHFFFAOYSA-N
XLogP0.74
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.74
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-(2,3-dioxoindol-1-yl)acetonitrile?
The IUPAC name of 2-(2,3-dioxoindol-1-yl)acetonitrile (CID 19772327) is 2-(2,3-dioxoindol-1-yl)acetonitrile.
What is the SMILES notation for 2-(2,3-dioxoindol-1-yl)acetonitrile?
The canonical SMILES for 2-(2,3-dioxoindol-1-yl)acetonitrile is N#CCN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 2-(2,3-dioxoindol-1-yl)acetonitrile?
The InChIKey is CCHUXVVCWZTMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c11-5-6-12-8-4-2-1-3-7(8)9(13)10(12)14/h1-4H,6H2.
What are the key properties of 2-(2,3-dioxoindol-1-yl)acetonitrile?
2-(2,3-dioxoindol-1-yl)acetonitrile has a molecular weight of 186.17 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxoindol-1-yl)acetonitrile is sourced from PubChem (CID 19772327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).