3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one

C15H17NO3 — CID 155688274

IUPAC3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one
SMILESCCCC(=O)/C(=C(/C)N)C1OC(=O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-3-6-12(17)13(9(2)16)14-10-7-4-5-8-11(10)15(18)19-14/h4-5,7-8,14H,3,6,16H2,1-2H3/b13-9+
InChIKeyOQPQVLSKGBYJFZ-UKTHLTGXSA-N
MW259.30 g/mol
LogP2.50
Rot. Bonds4

About 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one

3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one (PubChem CID 155688274) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one
PubChem CID155688274
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one
SMILESCCCC(=O)/C(=C(/C)N)C1OC(=O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-3-6-12(17)13(9(2)16)14-10-7-4-5-8-11(10)15(18)19-14/h4-5,7-8,14H,3,6,16H2,1-2H3/b13-9+
InChIKeyOQPQVLSKGBYJFZ-UKTHLTGXSA-N
XLogP2.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one (CID 155688274) is 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one is CCCC(=O)/C(=C(/C)N)C1OC(=O)c2ccccc21.
What is the InChIKey of 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one?
The InChIKey is OQPQVLSKGBYJFZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-6-12(17)13(9(2)16)14-10-7-4-5-8-11(10)15(18)19-14/h4-5,7-8,14H,3,6,16H2,1-2H3/b13-9+.
What are the key properties of 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one?
3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one has a molecular weight of 259.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-amino-4-oxohept-2-en-3-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 155688274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).