1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one

C12H13NO — CID 166406899

IUPAC1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccccc2[C@@H]1C
InChIInChI=1S/C12H13NO/c1-3-12(14)13-8-10-6-4-5-7-11(10)9(13)2/h3-7,9H,1,8H2,2H3/t9-/m0/s1
InChIKeyNEAQYRHVZMFRNM-VIFPVBQESA-N
MW187.24 g/mol
LogP2.28
Rot. Bonds1

About 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one

1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one (PubChem CID 166406899) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
PubChem CID166406899
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccccc2[C@@H]1C
InChIInChI=1S/C12H13NO/c1-3-12(14)13-8-10-6-4-5-7-11(10)9(13)2/h3-7,9H,1,8H2,2H3/t9-/m0/s1
InChIKeyNEAQYRHVZMFRNM-VIFPVBQESA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
1-methyl-1,3-dihydroisoindole-2-carboximidamide
CID 175465604
N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide
CID 172889616
1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 144832355
1-(4-propyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 123574710
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
2-(3,5-dichloro-4-pyridinyl)-1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]ethanone
CID 121269735
1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 59396303
2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 126989453
1,2-dimethyl-1,3-dihydroisoindole
CID 14708634
1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164958928
1-methyl-N-(2-propan-2-yl-1,2,4-triazol-3-yl)-1,3-dihydroisoindole-2-carboxamide
CID 128794980

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one (CID 166406899) is 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2ccccc2[C@@H]1C.
What is the InChIKey of 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?
The InChIKey is NEAQYRHVZMFRNM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO/c1-3-12(14)13-8-10-6-4-5-7-11(10)9(13)2/h3-7,9H,1,8H2,2H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166406899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).