2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one

C17H16ClNO2 — CID 150801813

IUPAC2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one
SMILESCC(Cl)C(=O)C1(N2Cc3ccccc3C2=O)C=CC=CC1
InChIInChI=1S/C17H16ClNO2/c1-12(18)15(20)17(9-5-2-6-10-17)19-11-13-7-3-4-8-14(13)16(19)21/h2-9,12H,10-11H2,1H3
InChIKeyKGADQBJGTUFONJ-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.09
Rot. Bonds3

About 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one

2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one (PubChem CID 150801813) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one
PubChem CID150801813
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one
SMILESCC(Cl)C(=O)C1(N2Cc3ccccc3C2=O)C=CC=CC1
InChIInChI=1S/C17H16ClNO2/c1-12(18)15(20)17(9-5-2-6-10-17)19-11-13-7-3-4-8-14(13)16(19)21/h2-9,12H,10-11H2,1H3
InChIKeyKGADQBJGTUFONJ-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one (CID 150801813) is 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one is CC(Cl)C(=O)C1(N2Cc3ccccc3C2=O)C=CC=CC1.
What is the InChIKey of 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one?
The InChIKey is KGADQBJGTUFONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-12(18)15(20)17(9-5-2-6-10-17)19-11-13-7-3-4-8-14(13)16(19)21/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one?
2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one has a molecular weight of 301.77 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloropropanoyl)cyclohexa-2,4-dien-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 150801813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).