1-butyl-5-chloroindole-2,3-dione

C12H12ClNO2 — CID 4736862

IUPAC1-butyl-5-chloroindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3
InChIKeyWJVZGZNNJNUGOK-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.67
Rot. Bonds3

About 1-butyl-5-chloroindole-2,3-dione

1-butyl-5-chloroindole-2,3-dione (PubChem CID 4736862) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-butyl-5-chloroindole-2,3-dione.

Molecular Properties

Compound Name1-butyl-5-chloroindole-2,3-dione
PubChem CID4736862
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name1-butyl-5-chloroindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3
InChIKeyWJVZGZNNJNUGOK-UHFFFAOYSA-N
XLogP2.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 11321
CID 11321
CID 16358
CID 16358
CID 80771
CID 80771
CID 277990
CID 277990
CID 264734
CID 264734
CID 3772674
CID 3772674
CID 87203
CID 87203
CID 96047
CID 96047
CID 39834
CID 39834
CID 344135
CID 344135
CID 1894707
CID 1894707
CID 1897797
CID 1897797

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloroindole-2,3-dione?
The IUPAC name of 1-butyl-5-chloroindole-2,3-dione (CID 4736862) is 1-butyl-5-chloroindole-2,3-dione.
What is the SMILES notation for 1-butyl-5-chloroindole-2,3-dione?
The canonical SMILES for 1-butyl-5-chloroindole-2,3-dione is CCCCN1C(=O)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 1-butyl-5-chloroindole-2,3-dione?
The InChIKey is WJVZGZNNJNUGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-butyl-5-chloroindole-2,3-dione?
1-butyl-5-chloroindole-2,3-dione has a molecular weight of 237.69 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloroindole-2,3-dione is sourced from PubChem (CID 4736862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).