4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione

C16H17NO3 — CID 54173622

IUPAC4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione
SMILESC=C(C)CN(CC(=C)C)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C16H17NO3/c1-10(2)8-17(9-11(3)4)13-7-5-6-12-14(13)16(19)20-15(12)18/h5-7H,1,3,8-9H2,2,4H3
InChIKeyOWSJXENLCPIWTN-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.96
Rot. Bonds5

About 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione

4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione (PubChem CID 54173622) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione
PubChem CID54173622
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione
SMILESC=C(C)CN(CC(=C)C)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C16H17NO3/c1-10(2)8-17(9-11(3)4)13-7-5-6-12-14(13)16(19)20-15(12)18/h5-7H,1,3,8-9H2,2,4H3
InChIKeyOWSJXENLCPIWTN-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione (CID 54173622) is 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione is C=C(C)CN(CC(=C)C)c1cccc2c1C(=O)OC2=O.
What is the InChIKey of 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione?
The InChIKey is OWSJXENLCPIWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10(2)8-17(9-11(3)4)13-7-5-6-12-14(13)16(19)20-15(12)18/h5-7H,1,3,8-9H2,2,4H3.
What are the key properties of 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione?
4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione has a molecular weight of 271.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylprop-2-enyl)amino]-2-benzofuran-1,3-dione is sourced from PubChem (CID 54173622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).