dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid

C12H19Cl2FeN2O4-3 — CID 5247736

IUPACdichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid
SMILESCl[Fe]Cl.O=C(O)C1CCCC[N-]1.O=C([O-])C1CCCC[N-]1
InChIInChI=1S/2C6H10NO2.2ClH.Fe/c2*8-6(9)5-3-1-2-4-7-5;;;/h2*5H,1-4H2,(H,8,9);2*1H;/q2*-1;;;+2/p-3
InChIKeyDHUMEBAPLUJATQ-UHFFFAOYSA-K
MW382.05 g/mol
LogP2.04
Rot. Bonds2

About dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid

dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid (PubChem CID 5247736) has the molecular formula C12H19Cl2FeN2O4-3 and a molecular weight of 382.05 g/mol. Its IUPAC name is dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid.

Molecular Properties

Compound Namedichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid
PubChem CID5247736
Molecular FormulaC12H19Cl2FeN2O4-3
Molecular Weight382.05 g/mol
Exact Mass381.01
IUPAC Namedichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid
SMILESCl[Fe]Cl.O=C(O)C1CCCC[N-]1.O=C([O-])C1CCCC[N-]1
InChIInChI=1S/2C6H10NO2.2ClH.Fe/c2*8-6(9)5-3-1-2-4-7-5;;;/h2*5H,1-4H2,(H,8,9);2*1H;/q2*-1;;;+2/p-3
InChIKeyDHUMEBAPLUJATQ-UHFFFAOYSA-K
XLogP2.04
TPSA105.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-chloroacetyl)cyclohexane-1-carboxylic acid
CID 118009031
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CID 160994257

Frequently Asked Questions

What is the IUPAC name of dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid?
The IUPAC name of dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid (CID 5247736) is dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid.
What is the SMILES notation for dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid?
The canonical SMILES for dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid is Cl[Fe]Cl.O=C(O)C1CCCC[N-]1.O=C([O-])C1CCCC[N-]1.
What is the InChIKey of dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid?
The InChIKey is DHUMEBAPLUJATQ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C6H10NO2.2ClH.Fe/c2*8-6(9)5-3-1-2-4-7-5;;;/h2*5H,1-4H2,(H,8,9);2*1H;/q2*-1;;;+2/p-3.
What are the key properties of dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid?
dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid has a molecular weight of 382.05 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;piperidin-1-ide-2-carboxylate;piperidin-1-ide-2-carboxylic acid is sourced from PubChem (CID 5247736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).