5-amino-4-hydroxyhexa-3,5-dien-2-one

C6H9NO2 — CID 91521118

IUPAC5-amino-4-hydroxyhexa-3,5-dien-2-one
SMILESC=C(N)C(O)=CC(C)=O
InChIInChI=1S/C6H9NO2/c1-4(8)3-6(9)5(2)7/h3,9H,2,7H2,1H3
InChIKeyHUJGKEMUTOVRRT-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.49
Rot. Bonds2

About 5-amino-4-hydroxyhexa-3,5-dien-2-one

5-amino-4-hydroxyhexa-3,5-dien-2-one (PubChem CID 91521118) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 5-amino-4-hydroxyhexa-3,5-dien-2-one.

Molecular Properties

Compound Name5-amino-4-hydroxyhexa-3,5-dien-2-one
PubChem CID91521118
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name5-amino-4-hydroxyhexa-3,5-dien-2-one
SMILESC=C(N)C(O)=CC(C)=O
InChIInChI=1S/C6H9NO2/c1-4(8)3-6(9)5(2)7/h3,9H,2,7H2,1H3
InChIKeyHUJGKEMUTOVRRT-UHFFFAOYSA-N
XLogP0.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-hydroxyhex-3-ene-2,5-dione
CID 74058878
tris(4-amino-4-hydroxybut-3-en-2-one);iron
CID 147271636
(E)-2-amino-4-oxopent-2-enoic acid
CID 45085327
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
2-methylprop-2-enamide;prop-2-enamide;prop-2-enoic acid
CID 157463819
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
ethene-1,1-diol;prop-2-enamide
CID 174658864
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
bis((Z)-4-hydroxypent-3-en-2-one);rhodium
CID 11358512

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxyhexa-3,5-dien-2-one?
The IUPAC name of 5-amino-4-hydroxyhexa-3,5-dien-2-one (CID 91521118) is 5-amino-4-hydroxyhexa-3,5-dien-2-one.
What is the SMILES notation for 5-amino-4-hydroxyhexa-3,5-dien-2-one?
The canonical SMILES for 5-amino-4-hydroxyhexa-3,5-dien-2-one is C=C(N)C(O)=CC(C)=O.
What is the InChIKey of 5-amino-4-hydroxyhexa-3,5-dien-2-one?
The InChIKey is HUJGKEMUTOVRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(8)3-6(9)5(2)7/h3,9H,2,7H2,1H3.
What are the key properties of 5-amino-4-hydroxyhexa-3,5-dien-2-one?
5-amino-4-hydroxyhexa-3,5-dien-2-one has a molecular weight of 127.14 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxyhexa-3,5-dien-2-one is sourced from PubChem (CID 91521118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).