imidazol-1-yl hexanoate;iron

C9H14FeN2O2 — CID 175419360

IUPACimidazol-1-yl hexanoate;iron
SMILESCCCCCC(=O)On1ccnc1.[Fe]
InChIInChI=1S/C9H14N2O2.Fe/c1-2-3-4-5-9(12)13-11-7-6-10-8-11;/h6-8H,2-5H2,1H3;
InChIKeyJXCHDUUNJFMJTK-UHFFFAOYSA-N
MW238.07 g/mol
LogP1.42
Rot. Bonds5

About imidazol-1-yl hexanoate;iron

imidazol-1-yl hexanoate;iron (PubChem CID 175419360) has the molecular formula C9H14FeN2O2 and a molecular weight of 238.07 g/mol. Its IUPAC name is imidazol-1-yl hexanoate;iron.

Molecular Properties

Compound Nameimidazol-1-yl hexanoate;iron
PubChem CID175419360
Molecular FormulaC9H14FeN2O2
Molecular Weight238.07 g/mol
Exact Mass238.04
IUPAC Nameimidazol-1-yl hexanoate;iron
SMILESCCCCCC(=O)On1ccnc1.[Fe]
InChIInChI=1S/C9H14N2O2.Fe/c1-2-3-4-5-9(12)13-11-7-6-10-8-11;/h6-8H,2-5H2,1H3;
InChIKeyJXCHDUUNJFMJTK-UHFFFAOYSA-N
XLogP1.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze imidazol-1-yl hexanoate;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl heptanoate
CID 175410491
imidazol-1-yl (Z)-octadec-9-enoate
CID 141294503
pyrrol-1-yl hexadecanoate
CID 174900784
imidazol-1-yl 2-butylhexanoate
CID 174655317
imidazol-1-yl 4-piperidin-1-ylbutanoate
CID 174984921
1-butoxyimidazole
CID 89011034
ethyl imidazol-1-yl carbonate
CID 174735954
imidazol-1-yl but-3-enoate
CID 174567712
1-imidazol-1-ylpropan-2-yl docosanoate
CID 69025225
2-imidazol-1-ylethyl hexadecanoate;oxalic acid
CID 86116323
5-imidazol-1-yloxypentanoic acid
CID 3613715

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl hexanoate;iron?
The IUPAC name of imidazol-1-yl hexanoate;iron (CID 175419360) is imidazol-1-yl hexanoate;iron.
What is the SMILES notation for imidazol-1-yl hexanoate;iron?
The canonical SMILES for imidazol-1-yl hexanoate;iron is CCCCCC(=O)On1ccnc1.[Fe].
What is the InChIKey of imidazol-1-yl hexanoate;iron?
The InChIKey is JXCHDUUNJFMJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.Fe/c1-2-3-4-5-9(12)13-11-7-6-10-8-11;/h6-8H,2-5H2,1H3;.
What are the key properties of imidazol-1-yl hexanoate;iron?
imidazol-1-yl hexanoate;iron has a molecular weight of 238.07 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl hexanoate;iron is sourced from PubChem (CID 175419360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).