iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate

C8H9FeNO4 — CID 88708077

IUPACiron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate
SMILESCc1occc(=O)c1OC(=O)CN.[Fe]
InChIInChI=1S/C8H9NO4.Fe/c1-5-8(13-7(11)4-9)6(10)2-3-12-5;/h2-3H,4,9H2,1H3;
InChIKeyUPYLPYRCPHFAHD-UHFFFAOYSA-N
MW239.01 g/mol
LogP-0.19
Rot. Bonds2

About iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate

iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate (PubChem CID 88708077) has the molecular formula C8H9FeNO4 and a molecular weight of 239.01 g/mol. Its IUPAC name is iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate.

Molecular Properties

Compound Nameiron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate
PubChem CID88708077
Molecular FormulaC8H9FeNO4
Molecular Weight239.01 g/mol
Exact Mass238.99
IUPAC Nameiron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate
SMILESCc1occc(=O)c1OC(=O)CN.[Fe]
InChIInChI=1S/C8H9NO4.Fe/c1-5-8(13-7(11)4-9)6(10)2-3-12-5;/h2-3H,4,9H2,1H3;
InChIKeyUPYLPYRCPHFAHD-UHFFFAOYSA-N
XLogP-0.19
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.01
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate?
The IUPAC name of iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate (CID 88708077) is iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate.
What is the SMILES notation for iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate?
The canonical SMILES for iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate is Cc1occc(=O)c1OC(=O)CN.[Fe].
What is the InChIKey of iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate?
The InChIKey is UPYLPYRCPHFAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4.Fe/c1-5-8(13-7(11)4-9)6(10)2-3-12-5;/h2-3H,4,9H2,1H3;.
What are the key properties of iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate?
iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate has a molecular weight of 239.01 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate is sourced from PubChem (CID 88708077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).