2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one

C17H21NO2 — CID 103969041

IUPAC2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC1(CO)CCCCC1
InChIInChI=1S/C17H21NO2/c1-13-14-7-3-4-8-15(14)16(20)18(13)11-17(12-19)9-5-2-6-10-17/h3-4,7-8,19H,1-2,5-6,9-12H2
InChIKeyQJUJVHCUFKUPSE-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.06
Rot. Bonds3

About 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one

2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one (PubChem CID 103969041) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one
PubChem CID103969041
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC1(CO)CCCCC1
InChIInChI=1S/C17H21NO2/c1-13-14-7-3-4-8-15(14)16(20)18(13)11-17(12-19)9-5-2-6-10-17/h3-4,7-8,19H,1-2,5-6,9-12H2
InChIKeyQJUJVHCUFKUPSE-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(hydroxymethyl)cyclopentyl]methyl]isoindole-1,3-dione
CID 71756779
2-[(1-aminocyclobutyl)methyl]-3-methylideneisoindol-1-one
CID 103354311
1-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 70206323
2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 104550776
N-[(1-hydroxycycloheptyl)methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 111433260
2-(5-hydroxypentyl)-3-methylideneisoindol-1-one
CID 107319609
3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
2-[(2-hydroxycyclohexyl)methyl]-3-methylideneisoindol-1-one
CID 64911476
3-methylidene-2-(2-sulfanylethyl)isoindol-1-one
CID 142003897
3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
CID 16622791
2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide
CID 143782156
2-(1-methylidene-3-oxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 18148334

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one (CID 103969041) is 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1CC1(CO)CCCCC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one?
The InChIKey is QJUJVHCUFKUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-14-7-3-4-8-15(14)16(20)18(13)11-17(12-19)9-5-2-6-10-17/h3-4,7-8,19H,1-2,5-6,9-12H2.
What are the key properties of 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one?
2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 103969041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).