5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one

C14H18N2O — CID 123695104

IUPAC5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one
SMILESCCCC1CC1N1Cc2cc(N)ccc2C1=O
InChIInChI=1S/C14H18N2O/c1-2-3-9-7-13(9)16-8-10-6-11(15)4-5-12(10)14(16)17/h4-6,9,13H,2-3,7-8,15H2,1H3
InChIKeyIMRKPOKANRXUCJ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.41
Rot. Bonds3

About 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one

5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one (PubChem CID 123695104) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one
PubChem CID123695104
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one
SMILESCCCC1CC1N1Cc2cc(N)ccc2C1=O
InChIInChI=1S/C14H18N2O/c1-2-3-9-7-13(9)16-8-10-6-11(15)4-5-12(10)14(16)17/h4-6,9,13H,2-3,7-8,15H2,1H3
InChIKeyIMRKPOKANRXUCJ-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 91664637
5-amino-2-tert-butyl-3H-isoindol-1-one
CID 130019061
2-(6-amino-3-oxo-1H-isoindol-2-yl)pentanal;N-methylformamide
CID 156882709
6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 170046281
2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 166694732
4-(6-amino-3-oxo-1H-isoindol-2-yl)pentanamide
CID 22093158
5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione
CID 61470075
butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 175809562
6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one
CID 106729407
6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
5-amino-2-(2,3-dimethylcyclopentyl)isoindole-1,3-dione
CID 64922814
4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one
CID 167714611

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one?
The IUPAC name of 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one (CID 123695104) is 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one?
The canonical SMILES for 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one is CCCC1CC1N1Cc2cc(N)ccc2C1=O.
What is the InChIKey of 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one?
The InChIKey is IMRKPOKANRXUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-3-9-7-13(9)16-8-10-6-11(15)4-5-12(10)14(16)17/h4-6,9,13H,2-3,7-8,15H2,1H3.
What are the key properties of 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one?
5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one has a molecular weight of 230.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-propylcyclopropyl)-3H-isoindol-1-one is sourced from PubChem (CID 123695104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).