5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide

C17H16N2O4 — CID 145084849

IUPAC5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide
SMILESCc1ccc2c(c1)C(=O)OC2=O.O=CNCCc1ccccn1
InChIInChI=1S/C9H6O3.C8H10N2O/c1-5-2-3-6-7(4-5)9(11)12-8(6)10;11-7-9-6-4-8-3-1-2-5-10-8/h2-4H,1H3;1-3,5,7H,4,6H2,(H,9,11)
InChIKeyVHGCKBZSDISCKT-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.68
Rot. Bonds4

About 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide

5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide (PubChem CID 145084849) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide.

Molecular Properties

Compound Name5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide
PubChem CID145084849
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide
SMILESCc1ccc2c(c1)C(=O)OC2=O.O=CNCCc1ccccn1
InChIInChI=1S/C9H6O3.C8H10N2O/c1-5-2-3-6-7(4-5)9(11)12-8(6)10;11-7-9-6-4-8-3-1-2-5-10-8/h2-4H,1H3;1-3,5,7H,4,6H2,(H,9,11)
InChIKeyVHGCKBZSDISCKT-UHFFFAOYSA-N
XLogP1.68
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide?
The IUPAC name of 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide (CID 145084849) is 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide.
What is the SMILES notation for 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide?
The canonical SMILES for 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide is Cc1ccc2c(c1)C(=O)OC2=O.O=CNCCc1ccccn1.
What is the InChIKey of 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide?
The InChIKey is VHGCKBZSDISCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3.C8H10N2O/c1-5-2-3-6-7(4-5)9(11)12-8(6)10;11-7-9-6-4-8-3-1-2-5-10-8/h2-4H,1H3;1-3,5,7H,4,6H2,(H,9,11).
What are the key properties of 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide?
5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide has a molecular weight of 312.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-benzofuran-1,3-dione;N-(2-pyridin-2-ylethyl)formamide is sourced from PubChem (CID 145084849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).