1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide

C17H13N3O3 — CID 24979951

IUPAC1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O
InChIInChI=1S/C17H13N3O3/c1-2-9-20-16(22)12-7-6-11(10-13(12)17(20)23)15(21)19-14-5-3-4-8-18-14/h2-8,10H,1,9H2,(H,18,19,21)
InChIKeyYCNOGQUQDCKJAH-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.12
Rot. Bonds4

About 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide

1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide (PubChem CID 24979951) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide
PubChem CID24979951
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O
InChIInChI=1S/C17H13N3O3/c1-2-9-20-16(22)12-7-6-11(10-13(12)17(20)23)15(21)19-14-5-3-4-8-18-14/h2-8,10H,1,9H2,(H,18,19,21)
InChIKeyYCNOGQUQDCKJAH-UHFFFAOYSA-N
XLogP2.12
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide (CID 24979951) is 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O.
What is the InChIKey of 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide?
The InChIKey is YCNOGQUQDCKJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-2-9-20-16(22)12-7-6-11(10-13(12)17(20)23)15(21)19-14-5-3-4-8-18-14/h2-8,10H,1,9H2,(H,18,19,21).
What are the key properties of 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide?
1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide has a molecular weight of 307.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-prop-2-enyl-N-pyridin-2-ylisoindole-5-carboxamide is sourced from PubChem (CID 24979951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).