4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C18H21NO3 — CID 174075162

IUPAC4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCC(C)Cc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C18H21NO3/c1-11(2)8-12-4-3-5-14-15(12)10-19(18(14)22)16-7-6-13(20)9-17(16)21/h3-5,11,16H,6-10H2,1-2H3
InChIKeyIASZIFWRGNJPKM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.53
Rot. Bonds3

About 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 174075162) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID174075162
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCC(C)Cc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C18H21NO3/c1-11(2)8-12-4-3-5-14-15(12)10-19(18(14)22)16-7-6-13(20)9-17(16)21/h3-5,11,16H,6-10H2,1-2H3
InChIKeyIASZIFWRGNJPKM-UHFFFAOYSA-N
XLogP2.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 158601626
(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione
CID 161390148
4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 158933608
4-[7-[[4-(oxan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389078
3-[7-[[3-(1-aminoethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740245
4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388936
4-[7-[[4-[(cyclohexylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389185
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[[(2S)-2-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742117
4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388922
4-[7-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388980
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 174075162) is 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(C)Cc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is IASZIFWRGNJPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11(2)8-12-4-3-5-14-15(12)10-19(18(14)22)16-7-6-13(20)9-17(16)21/h3-5,11,16H,6-10H2,1-2H3.
What are the key properties of 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 299.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 174075162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).