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

C10H5ClN2O2 — CID 61356292

IUPAC2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile
SMILESN#CCN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C10H5ClN2O2/c11-7-3-1-2-6-8(7)13(5-4-12)10(15)9(6)14/h1-3H,5H2
InChIKeySCILSIIYYYVSRT-UHFFFAOYSA-N
MW220.62 g/mol
LogP1.39
Rot. Bonds1

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

2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile (PubChem CID 61356292) has the molecular formula C10H5ClN2O2 and a molecular weight of 220.62 g/mol. Its IUPAC name is 2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile
PubChem CID61356292
Molecular FormulaC10H5ClN2O2
Molecular Weight220.62 g/mol
Exact Mass220.00
IUPAC Name2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile
SMILESN#CCN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C10H5ClN2O2/c11-7-3-1-2-6-8(7)13(5-4-12)10(15)9(6)14/h1-3H,5H2
InChIKeySCILSIIYYYVSRT-UHFFFAOYSA-N
XLogP1.39
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.62
LogP ≤ 51.39
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-chloro-2,3-dioxoindol-1-yl)acetonitrile?
The IUPAC name of 2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile (CID 61356292) is 2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile.
What is the SMILES notation for 2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile?
The canonical SMILES for 2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile is N#CCN1C(=O)C(=O)c2cccc(Cl)c21.
What is the InChIKey of 2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile?
The InChIKey is SCILSIIYYYVSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O2/c11-7-3-1-2-6-8(7)13(5-4-12)10(15)9(6)14/h1-3H,5H2.
What are the key properties of 2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile?
2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile has a molecular weight of 220.62 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile is sourced from PubChem (CID 61356292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).