6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one

C12H14ClNO — CID 69164717

IUPAC6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(CCCCCl)cc21
InChIInChI=1S/C12H14ClNO/c13-6-2-1-3-9-4-5-10-8-14-12(15)11(10)7-9/h4-5,7H,1-3,6,8H2,(H,14,15)
InChIKeyLZNUFBXNDUNZRQ-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.49
Rot. Bonds4

About 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one

6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one (PubChem CID 69164717) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one
PubChem CID69164717
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(CCCCCl)cc21
InChIInChI=1S/C12H14ClNO/c13-6-2-1-3-9-4-5-10-8-14-12(15)11(10)7-9/h4-5,7H,1-3,6,8H2,(H,14,15)
InChIKeyLZNUFBXNDUNZRQ-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one (CID 69164717) is 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(CCCCCl)cc21.
What is the InChIKey of 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one?
The InChIKey is LZNUFBXNDUNZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-6-2-1-3-9-4-5-10-8-14-12(15)11(10)7-9/h4-5,7H,1-3,6,8H2,(H,14,15).
What are the key properties of 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one?
6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one has a molecular weight of 223.70 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 69164717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).