2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione

C14H15NO2 — CID 2238109

IUPAC2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione
SMILESCCC/N=C(\C)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO2/c1-3-8-15-9(2)12-13(16)10-6-4-5-7-11(10)14(12)17/h4-7,12H,3,8H2,1-2H3/b15-9+
InChIKeyXCKFQWFXNYZRQC-OQLLNIDSSA-N
MW229.28 g/mol
LogP2.55
Rot. Bonds3

About 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione

2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione (PubChem CID 2238109) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione
PubChem CID2238109
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione
SMILESCCC/N=C(\C)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO2/c1-3-8-15-9(2)12-13(16)10-6-4-5-7-11(10)14(12)17/h4-7,12H,3,8H2,1-2H3/b15-9+
InChIKeyXCKFQWFXNYZRQC-OQLLNIDSSA-N
XLogP2.55
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione?
The IUPAC name of 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione (CID 2238109) is 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione.
What is the SMILES notation for 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione?
The canonical SMILES for 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione is CCC/N=C(\C)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione?
The InChIKey is XCKFQWFXNYZRQC-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-8-15-9(2)12-13(16)10-6-4-5-7-11(10)14(12)17/h4-7,12H,3,8H2,1-2H3/b15-9+.
What are the key properties of 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione?
2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione has a molecular weight of 229.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-methyl-N-propylcarbonimidoyl)indene-1,3-dione is sourced from PubChem (CID 2238109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).