cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride

C7H9ClFeO2 — CID 67301539

IUPACcyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
SMILESCl.O=C(O)C1=CC=CCC1.[Fe]
InChIInChI=1S/C7H8O2.ClH.Fe/c8-7(9)6-4-2-1-3-5-6;;/h1-2,4H,3,5H2,(H,8,9);1H;
InChIKeyNNADBXNVXAYXFV-UHFFFAOYSA-N
MW216.44 g/mol
LogP1.77
Rot. Bonds1

About cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride

cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride (PubChem CID 67301539) has the molecular formula C7H9ClFeO2 and a molecular weight of 216.44 g/mol. Its IUPAC name is cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride.

Molecular Properties

Compound Namecyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
PubChem CID67301539
Molecular FormulaC7H9ClFeO2
Molecular Weight216.44 g/mol
Exact Mass215.96
IUPAC Namecyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
SMILESCl.O=C(O)C1=CC=CCC1.[Fe]
InChIInChI=1S/C7H8O2.ClH.Fe/c8-7(9)6-4-2-1-3-5-6;;/h1-2,4H,3,5H2,(H,8,9);1H;
InChIKeyNNADBXNVXAYXFV-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11043549
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CID 143915057
amino cyclohexa-1,3-diene-1-carboxylate
CID 163575650
cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate
CID 118054583
benzyl cyclohexa-1,3-diene-1-carboxylate
CID 53440373
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CID 174365369
1-cyclohexa-1,3-dien-1-yl-N-methylethanimine
CID 59809510
methyl (1E,3E)-cyclotetradeca-1,3-diene-1-carboxylate
CID 10988724
S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate
CID 15369277
cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane
CID 142848722
1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate
CID 162592283
N-(4-methylcyclohexyl)cyclohexa-1,3-diene-1-carboxamide
CID 123250994

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride?
The IUPAC name of cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride (CID 67301539) is cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride.
What is the SMILES notation for cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride?
The canonical SMILES for cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride is Cl.O=C(O)C1=CC=CCC1.[Fe].
What is the InChIKey of cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride?
The InChIKey is NNADBXNVXAYXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.ClH.Fe/c8-7(9)6-4-2-1-3-5-6;;/h1-2,4H,3,5H2,(H,8,9);1H;.
What are the key properties of cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride?
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride has a molecular weight of 216.44 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride is sourced from PubChem (CID 67301539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).