4-amino-2-prop-2-enyl-3H-isoindol-1-one

C11H12N2O — CID 70237308

IUPAC4-amino-2-prop-2-enyl-3H-isoindol-1-one
SMILESC=CCN1Cc2c(N)cccc2C1=O
InChIInChI=1S/C11H12N2O/c1-2-6-13-7-9-8(11(13)14)4-3-5-10(9)12/h2-5H,1,6-7,12H2
InChIKeyXCZABSBOQNDJFK-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.41
Rot. Bonds2

About 4-amino-2-prop-2-enyl-3H-isoindol-1-one

4-amino-2-prop-2-enyl-3H-isoindol-1-one (PubChem CID 70237308) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-amino-2-prop-2-enyl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-prop-2-enyl-3H-isoindol-1-one
PubChem CID70237308
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-amino-2-prop-2-enyl-3H-isoindol-1-one
SMILESC=CCN1Cc2c(N)cccc2C1=O
InChIInChI=1S/C11H12N2O/c1-2-6-13-7-9-8(11(13)14)4-3-5-10(9)12/h2-5H,1,6-7,12H2
InChIKeyXCZABSBOQNDJFK-UHFFFAOYSA-N
XLogP1.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-prop-2-enyl-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-prop-2-enyl-3H-isoindol-1-one (CID 70237308) is 4-amino-2-prop-2-enyl-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-prop-2-enyl-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-prop-2-enyl-3H-isoindol-1-one is C=CCN1Cc2c(N)cccc2C1=O.
What is the InChIKey of 4-amino-2-prop-2-enyl-3H-isoindol-1-one?
The InChIKey is XCZABSBOQNDJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-6-13-7-9-8(11(13)14)4-3-5-10(9)12/h2-5H,1,6-7,12H2.
What are the key properties of 4-amino-2-prop-2-enyl-3H-isoindol-1-one?
4-amino-2-prop-2-enyl-3H-isoindol-1-one has a molecular weight of 188.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-prop-2-enyl-3H-isoindol-1-one is sourced from PubChem (CID 70237308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).