2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane

C16H29NO — CID 177163858

IUPAC2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane
SMILESCC1C2=C(CCC=C2)C(=O)N1C.CCC.CCC
InChIInChI=1S/C10H13NO.2C3H8/c1-7-8-5-3-4-6-9(8)10(12)11(7)2;2*1-3-2/h3,5,7H,4,6H2,1-2H3;2*3H2,1-2H3
InChIKeyQPRJJUMIHOVEEV-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.33
Rot. Bonds

About 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane

2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane (PubChem CID 177163858) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane.

Molecular Properties

Compound Name2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane
PubChem CID177163858
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane
SMILESCC1C2=C(CCC=C2)C(=O)N1C.CCC.CCC
InChIInChI=1S/C10H13NO.2C3H8/c1-7-8-5-3-4-6-9(8)10(12)11(7)2;2*1-3-2/h3,5,7H,4,6H2,1-2H3;2*3H2,1-2H3
InChIKeyQPRJJUMIHOVEEV-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-4,5-dihydroisoindole-1,3-dione
CID 89174719
1,2-diethyl-3-methyl-2,3,6,7-tetrahydroindole
CID 166657806
4-ethyl-1,2-dimethyl-3-[(Z)-prop-1-enyl]-1,2,5,6-tetrahydronaphthalene
CID 143477485
3-methyl-2,3,6,7-tetrahydro-1-benzofuran
CID 89060479
1,2-dimethyl-2,3-dihydropyridin-6-one
CID 12662945
1,3-dimethyl-4,5-dihydro-2H-indene
CID 158841865
2-methyltricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,12,14-pentaene-9,10-dione
CID 155473233
2-methyl-4-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline
CID 142442838
1-methyl-1,2,5,6-tetrahydronaphthalene
CID 90700254
(2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 140637251
ethane;1-methyl-2,3-dihydropyridin-6-one
CID 91157166
1-methyl-6-(2-methylcyclohexa-1,3-dien-1-yl)-2H-pyridine
CID 149026209

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane?
The IUPAC name of 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane (CID 177163858) is 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane.
What is the SMILES notation for 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane?
The canonical SMILES for 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane is CC1C2=C(CCC=C2)C(=O)N1C.CCC.CCC.
What is the InChIKey of 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane?
The InChIKey is QPRJJUMIHOVEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.2C3H8/c1-7-8-5-3-4-6-9(8)10(12)11(7)2;2*1-3-2/h3,5,7H,4,6H2,1-2H3;2*3H2,1-2H3.
What are the key properties of 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane?
2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane has a molecular weight of 251.41 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6,7-dihydro-3H-isoindol-1-one;propane is sourced from PubChem (CID 177163858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).