tris(4-amino-4-hydroxybut-3-en-2-one);iron

C12H21FeN3O6 — CID 147271636

IUPACtris(4-amino-4-hydroxybut-3-en-2-one);iron
SMILESCC(=O)C=C(N)O.CC(=O)C=C(N)O.CC(=O)C=C(N)O.[Fe]
InChIInChI=1S/3C4H7NO2.Fe/c3*1-3(6)2-4(5)7;/h3*2,7H,5H2,1H3;
InChIKeySIZALCDJXDNTHE-UHFFFAOYSA-N
MW359.16 g/mol
LogP-0.20
Rot. Bonds3

About tris(4-amino-4-hydroxybut-3-en-2-one);iron

tris(4-amino-4-hydroxybut-3-en-2-one);iron (PubChem CID 147271636) has the molecular formula C12H21FeN3O6 and a molecular weight of 359.16 g/mol. Its IUPAC name is tris(4-amino-4-hydroxybut-3-en-2-one);iron.

Molecular Properties

Compound Nametris(4-amino-4-hydroxybut-3-en-2-one);iron
PubChem CID147271636
Molecular FormulaC12H21FeN3O6
Molecular Weight359.16 g/mol
Exact Mass359.08
IUPAC Nametris(4-amino-4-hydroxybut-3-en-2-one);iron
SMILESCC(=O)C=C(N)O.CC(=O)C=C(N)O.CC(=O)C=C(N)O.[Fe]
InChIInChI=1S/3C4H7NO2.Fe/c3*1-3(6)2-4(5)7;/h3*2,7H,5H2,1H3;
InChIKeySIZALCDJXDNTHE-UHFFFAOYSA-N
XLogP-0.20
TPSA189.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(4-amino-4-hydroxybut-3-en-2-one);iron?
The IUPAC name of tris(4-amino-4-hydroxybut-3-en-2-one);iron (CID 147271636) is tris(4-amino-4-hydroxybut-3-en-2-one);iron.
What is the SMILES notation for tris(4-amino-4-hydroxybut-3-en-2-one);iron?
The canonical SMILES for tris(4-amino-4-hydroxybut-3-en-2-one);iron is CC(=O)C=C(N)O.CC(=O)C=C(N)O.CC(=O)C=C(N)O.[Fe].
What is the InChIKey of tris(4-amino-4-hydroxybut-3-en-2-one);iron?
The InChIKey is SIZALCDJXDNTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H7NO2.Fe/c3*1-3(6)2-4(5)7;/h3*2,7H,5H2,1H3;.
What are the key properties of tris(4-amino-4-hydroxybut-3-en-2-one);iron?
tris(4-amino-4-hydroxybut-3-en-2-one);iron has a molecular weight of 359.16 g/mol, XLogP of -0.20, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-amino-4-hydroxybut-3-en-2-one);iron is sourced from PubChem (CID 147271636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).