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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Related Compounds

1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid
CID 166000582
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
S-(3-oxo-1H-isoindol-2-yl) ethanethioate
CID 139483409
2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
CID 123571476
2-propan-2-yloxy-3H-isoindol-1-one
CID 89303277
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride
CID 70554924
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
(3-oxo-1H-isoindol-2-yl)methyl acetate
CID 23274019
N-methyl-3-oxo-1H-isoindole-2-carboxamide
CID 90890545
2-stannyl-3H-isoindol-1-one
CID 151195244
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427

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).