2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione

C17H21NO3 — CID 65121463

IUPAC2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CC1(O)CCCC(C)C1)C2=O
InChIInChI=1S/C17H21NO3/c1-11-5-6-13-14(8-11)16(20)18(15(13)19)10-17(21)7-3-4-12(2)9-17/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3
InChIKeyCSJCURGWRWYAQD-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.53
Rot. Bonds2

About 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione

2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione (PubChem CID 65121463) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione
PubChem CID65121463
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CC1(O)CCCC(C)C1)C2=O
InChIInChI=1S/C17H21NO3/c1-11-5-6-13-14(8-11)16(20)18(15(13)19)10-17(21)7-3-4-12(2)9-17/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3
InChIKeyCSJCURGWRWYAQD-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 65121224
3-methyl-1-[[(4-methyl-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 65118284
2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione
CID 64911474
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-(4-methylphenoxy)acetamide
CID 65124279
1-[(1-hydroxy-3-methylcyclohexyl)methyl]imidazolidin-2-one
CID 115370735
3-methyl-1-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol
CID 104549990
N-methyl-N-(4-methylcyclohexyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 32919258
3-methyl-1-[(3-phenylazetidin-1-yl)methyl]cyclohexan-1-ol
CID 104549999
5-methyl-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 142829685
2-[1-[(1-hydroxy-3-methylcyclohexyl)methylamino]ethyl]-4-methylphenol
CID 65117008
5-methyl-2-(2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 23733624

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione (CID 65121463) is 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CC1(O)CCCC(C)C1)C2=O.
What is the InChIKey of 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione?
The InChIKey is CSJCURGWRWYAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-5-6-13-14(8-11)16(20)18(15(13)19)10-17(21)7-3-4-12(2)9-17/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione?
2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione has a molecular weight of 287.36 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 65121463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).