6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one

C13H18N2O2 — CID 117340725

IUPAC6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCONCc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C13H18N2O2/c1-9(2)15-8-11-5-4-10(7-14-17-3)6-12(11)13(15)16/h4-6,9,14H,7-8H2,1-3H3
InChIKeyDFSMIIHQUOFGHH-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.70
Rot. Bonds4

About 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one

6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 117340725) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one
PubChem CID117340725
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCONCc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C13H18N2O2/c1-9(2)15-8-11-5-4-10(7-14-17-3)6-12(11)13(15)16/h4-6,9,14H,7-8H2,1-3H3
InChIKeyDFSMIIHQUOFGHH-UHFFFAOYSA-N
XLogP1.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-2-propan-2-yl-3H-isoindol-1-one
CID 71066779
6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117338410
6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117332427
6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117436557
6-chloro-2-propan-2-yl-3H-isoindol-1-one
CID 126654239
2-propan-2-yl-1H-benzo[f]isoindol-3-one
CID 12844980
2-propan-2-yl-6-pyrrolidin-2-yl-3H-isoindol-1-one
CID 117363194
1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid
CID 117485619
2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
CID 10635540
N-methoxy-1-(9-propan-2-ylcarbazol-3-yl)methanamine
CID 117424797
(2R)-N-[(3-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688907
6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one
CID 174277261

Frequently Asked Questions

What is the IUPAC name of 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one (CID 117340725) is 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one is CONCc1ccc2c(c1)C(=O)N(C(C)C)C2.
What is the InChIKey of 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is DFSMIIHQUOFGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(2)15-8-11-5-4-10(7-14-17-3)6-12(11)13(15)16/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one?
6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 234.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 117340725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).