2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one

C13H16ClNO2 — CID 76846956

IUPAC2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one
SMILESCCCCN1Cc2c(ccc(OC)c2Cl)C1=O
InChIInChI=1S/C13H16ClNO2/c1-3-4-7-15-8-10-9(13(15)16)5-6-11(17-2)12(10)14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyRAGNGEONDOZPSI-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.10
Rot. Bonds4

About 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one

2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one (PubChem CID 76846956) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one
PubChem CID76846956
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one
SMILESCCCCN1Cc2c(ccc(OC)c2Cl)C1=O
InChIInChI=1S/C13H16ClNO2/c1-3-4-7-15-8-10-9(13(15)16)5-6-11(17-2)12(10)14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyRAGNGEONDOZPSI-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one (CID 76846956) is 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one is CCCCN1Cc2c(ccc(OC)c2Cl)C1=O.
What is the InChIKey of 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one?
The InChIKey is RAGNGEONDOZPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-3-4-7-15-8-10-9(13(15)16)5-6-11(17-2)12(10)14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one?
2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one has a molecular weight of 253.73 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 76846956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).