2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one

C12H14ClNO — CID 106439586

IUPAC2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one
SMILESC/C(=C/Cl)Cn1cc2c(c1)C(=O)CCC2
InChIInChI=1S/C12H14ClNO/c1-9(5-13)6-14-7-10-3-2-4-12(15)11(10)8-14/h5,7-8H,2-4,6H2,1H3/b9-5-
InChIKeyARARQKHWXYLTRW-UITAMQMPSA-N
MW223.70 g/mol
LogP3.15
Rot. Bonds2

About 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one

2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 106439586) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID106439586
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one
SMILESC/C(=C/Cl)Cn1cc2c(c1)C(=O)CCC2
InChIInChI=1S/C12H14ClNO/c1-9(5-13)6-14-7-10-3-2-4-12(15)11(10)8-14/h5,7-8H,2-4,6H2,1H3/b9-5-
InChIKeyARARQKHWXYLTRW-UITAMQMPSA-N
XLogP3.15
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one (CID 106439586) is 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one is C/C(=C/Cl)Cn1cc2c(c1)C(=O)CCC2.
What is the InChIKey of 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is ARARQKHWXYLTRW-UITAMQMPSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-9(5-13)6-14-7-10-3-2-4-12(15)11(10)8-14/h5,7-8H,2-4,6H2,1H3/b9-5-.
What are the key properties of 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one?
2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 223.70 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 106439586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).