2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one

C10H14N2O — CID 177026438

IUPAC2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one
SMILESCN(C)N1CC2=C(C=CCC2)C1=O
InChIInChI=1S/C10H14N2O/c1-11(2)12-7-8-5-3-4-6-9(8)10(12)13/h4,6H,3,5,7H2,1-2H3
InChIKeyYNXKVSIPKRRBFY-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.95
Rot. Bonds1

About 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one

2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one (PubChem CID 177026438) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one
PubChem CID177026438
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one
SMILESCN(C)N1CC2=C(C=CCC2)C1=O
InChIInChI=1S/C10H14N2O/c1-11(2)12-7-8-5-3-4-6-9(8)10(12)13/h4,6H,3,5,7H2,1-2H3
InChIKeyYNXKVSIPKRRBFY-UHFFFAOYSA-N
XLogP0.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,5,6-tetrahydro-2H-naphthalen-1-one
CID 14045253
[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid
CID 70319257
2-ethyl-4,5-dihydroisoindole-1,3-dione
CID 89174719
2-(6-methyl-2-pyridinyl)-4,5-dihydroisoindole-1,3-dione
CID 142291806
5-methyl-6,7,8,9-tetrahydrobenzo[d][1]benzazepine
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2,4,5,6-tetrahydro-1H-cinnolin-3-one
CID 21425727
4-methyl-2-phenyl-8,9-dihydro-3H-1,4-benzodiazepin-5-one
CID 58983139
ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone
CID 145255312
1,3-dimethyl-4,5-dihydro-2H-indene
CID 158841865
7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435742
3,6-dihydro-2H-azulen-1-one
CID 130027336
6,7-dihydroindol-3-one
CID 174864065

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one?
The IUPAC name of 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one (CID 177026438) is 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one.
What is the SMILES notation for 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one?
The canonical SMILES for 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one is CN(C)N1CC2=C(C=CCC2)C1=O.
What is the InChIKey of 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one?
The InChIKey is YNXKVSIPKRRBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-11(2)12-7-8-5-3-4-6-9(8)10(12)13/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one?
2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one has a molecular weight of 178.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one is sourced from PubChem (CID 177026438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).