4-butyl-5-chloroisoindole-1,3-dione

C12H12ClNO2 — CID 70407054

IUPAC4-butyl-5-chloroisoindole-1,3-dione
SMILESCCCCc1c(Cl)ccc2c1C(=O)NC2=O
InChIInChI=1S/C12H12ClNO2/c1-2-3-4-7-9(13)6-5-8-10(7)12(16)14-11(8)15/h5-6H,2-4H2,1H3,(H,14,15,16)
InChIKeyBXHLWHLRFBMRTC-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.57
Rot. Bonds3

About 4-butyl-5-chloroisoindole-1,3-dione

4-butyl-5-chloroisoindole-1,3-dione (PubChem CID 70407054) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-butyl-5-chloroisoindole-1,3-dione.

Molecular Properties

Compound Name4-butyl-5-chloroisoindole-1,3-dione
PubChem CID70407054
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name4-butyl-5-chloroisoindole-1,3-dione
SMILESCCCCc1c(Cl)ccc2c1C(=O)NC2=O
InChIInChI=1S/C12H12ClNO2/c1-2-3-4-7-9(13)6-5-8-10(7)12(16)14-11(8)15/h5-6H,2-4H2,1H3,(H,14,15,16)
InChIKeyBXHLWHLRFBMRTC-UHFFFAOYSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-chloroisoindole-1,3-dione?
The IUPAC name of 4-butyl-5-chloroisoindole-1,3-dione (CID 70407054) is 4-butyl-5-chloroisoindole-1,3-dione.
What is the SMILES notation for 4-butyl-5-chloroisoindole-1,3-dione?
The canonical SMILES for 4-butyl-5-chloroisoindole-1,3-dione is CCCCc1c(Cl)ccc2c1C(=O)NC2=O.
What is the InChIKey of 4-butyl-5-chloroisoindole-1,3-dione?
The InChIKey is BXHLWHLRFBMRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-2-3-4-7-9(13)6-5-8-10(7)12(16)14-11(8)15/h5-6H,2-4H2,1H3,(H,14,15,16).
What are the key properties of 4-butyl-5-chloroisoindole-1,3-dione?
4-butyl-5-chloroisoindole-1,3-dione has a molecular weight of 237.69 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-chloroisoindole-1,3-dione is sourced from PubChem (CID 70407054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).