5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide

C11H13N3O2 — CID 123992851

IUPAC5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide
SMILESC/N=C(\N)N1Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C11H13N3O2/c1-13-11(12)14-6-7-3-4-8(16-2)5-9(7)10(14)15/h3-5H,6H2,1-2H3,(H2,12,13)
InChIKeyAQMSDLNHGROPSI-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.60
Rot. Bonds1

About 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide

5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide (PubChem CID 123992851) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide.

Molecular Properties

Compound Name5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide
PubChem CID123992851
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide
SMILESC/N=C(\N)N1Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C11H13N3O2/c1-13-11(12)14-6-7-3-4-8(16-2)5-9(7)10(14)15/h3-5H,6H2,1-2H3,(H2,12,13)
InChIKeyAQMSDLNHGROPSI-UHFFFAOYSA-N
XLogP0.60
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
CID 70233754
7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
CID 84628075
(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide
CID 118927873
5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one
CID 42597249
1-amino-7-methoxy-4H-isoquinolin-3-one
CID 58443117
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
2-(1,2-dimethylindol-5-yl)-6-methoxy-3H-isoindol-1-one
CID 42600648
6-methoxy-2-[1-(methoxymethyl)indol-5-yl]-3H-isoindol-1-one
CID 42598443
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
7-methoxy-2-phenyl-4H-isoquinoline-1,3-dione
CID 736902
6-methoxy-2-(1-propylindol-5-yl)-3H-isoindol-1-one
CID 42598216

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide?
The IUPAC name of 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide (CID 123992851) is 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide.
What is the SMILES notation for 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide?
The canonical SMILES for 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide is C/N=C(\N)N1Cc2ccc(OC)cc2C1=O.
What is the InChIKey of 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide?
The InChIKey is AQMSDLNHGROPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-13-11(12)14-6-7-3-4-8(16-2)5-9(7)10(14)15/h3-5H,6H2,1-2H3,(H2,12,13).
What are the key properties of 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide?
5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide has a molecular weight of 219.24 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide is sourced from PubChem (CID 123992851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).