4-chloro-1-methylindole-2,3-dione

C9H6ClNO2 — CID 14203743

IUPAC4-chloro-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2c(Cl)cccc21
InChIInChI=1S/C9H6ClNO2/c1-11-6-4-2-3-5(10)7(6)8(12)9(11)13/h2-4H,1H3
InChIKeyUUJAPGNVDLZZLH-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.50
Rot. Bonds

About 4-chloro-1-methylindole-2,3-dione

4-chloro-1-methylindole-2,3-dione (PubChem CID 14203743) has the molecular formula C9H6ClNO2 and a molecular weight of 195.61 g/mol. Its IUPAC name is 4-chloro-1-methylindole-2,3-dione.

Molecular Properties

Compound Name4-chloro-1-methylindole-2,3-dione
PubChem CID14203743
Molecular FormulaC9H6ClNO2
Molecular Weight195.61 g/mol
Exact Mass195.01
IUPAC Name4-chloro-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2c(Cl)cccc21
InChIInChI=1S/C9H6ClNO2/c1-11-6-4-2-3-5(10)7(6)8(12)9(11)13/h2-4H,1H3
InChIKeyUUJAPGNVDLZZLH-UHFFFAOYSA-N
XLogP1.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-chloro-1-methylindole-2,3-dione?
The IUPAC name of 4-chloro-1-methylindole-2,3-dione (CID 14203743) is 4-chloro-1-methylindole-2,3-dione.
What is the SMILES notation for 4-chloro-1-methylindole-2,3-dione?
The canonical SMILES for 4-chloro-1-methylindole-2,3-dione is CN1C(=O)C(=O)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-methylindole-2,3-dione?
The InChIKey is UUJAPGNVDLZZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c1-11-6-4-2-3-5(10)7(6)8(12)9(11)13/h2-4H,1H3.
What are the key properties of 4-chloro-1-methylindole-2,3-dione?
4-chloro-1-methylindole-2,3-dione has a molecular weight of 195.61 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methylindole-2,3-dione is sourced from PubChem (CID 14203743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).