2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione

C16H13N3O2 — CID 143227901

IUPAC2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione
SMILES[H]/N=C(\c1ccccc1NC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13N3O2/c1-18-13-9-5-4-8-12(13)14(17)19-15(20)10-6-2-3-7-11(10)16(19)21/h2-9,17-18H,1H3/b17-14+
InChIKeyXYZXTYKJASWNDS-SAPNQHFASA-N
MW279.30 g/mol
LogP2.35
Rot. Bonds2

About 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione

2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione (PubChem CID 143227901) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione
PubChem CID143227901
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione
SMILES[H]/N=C(\c1ccccc1NC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13N3O2/c1-18-13-9-5-4-8-12(13)14(17)19-15(20)10-6-2-3-7-11(10)16(19)21/h2-9,17-18H,1H3/b17-14+
InChIKeyXYZXTYKJASWNDS-SAPNQHFASA-N
XLogP2.35
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione (CID 143227901) is 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione is [H]/N=C(\c1ccccc1NC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione?
The InChIKey is XYZXTYKJASWNDS-SAPNQHFASA-N. The full InChI is InChI=1S/C16H13N3O2/c1-18-13-9-5-4-8-12(13)14(17)19-15(20)10-6-2-3-7-11(10)16(19)21/h2-9,17-18H,1H3/b17-14+.
What are the key properties of 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione?
2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione has a molecular weight of 279.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)benzenecarboximidoyl]isoindole-1,3-dione is sourced from PubChem (CID 143227901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).