5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one

C15H17NO4 — CID 15225569

IUPAC5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2c(ccc(C(=O)/C=C/CO)c2N)O1
InChIInChI=1S/C15H17NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h3-6,17H,7-8,16H2,1-2H3/b4-3+
InChIKeyFQWVFPQMOJOLSZ-ONEGZZNKSA-N
MW275.30 g/mol
LogP1.74
Rot. Bonds3

About 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one

5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one (PubChem CID 15225569) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one
PubChem CID15225569
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2c(ccc(C(=O)/C=C/CO)c2N)O1
InChIInChI=1S/C15H17NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h3-6,17H,7-8,16H2,1-2H3/b4-3+
InChIKeyFQWVFPQMOJOLSZ-ONEGZZNKSA-N
XLogP1.74
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one (CID 15225569) is 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one is CC1(C)CC(=O)c2c(ccc(C(=O)/C=C/CO)c2N)O1.
What is the InChIKey of 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is FQWVFPQMOJOLSZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h3-6,17H,7-8,16H2,1-2H3/b4-3+.
What are the key properties of 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one?
5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 275.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[(E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 15225569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).