carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron

C10H10FeO7P- — CID 139240168

IUPACcarbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron
SMILESCOP(=O)([O-])OC1=CCCC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H11O4P.3CO.Fe/c1-10-12(8,9)11-7-5-3-2-4-6-7;3*1-2;/h3,5-6H,2,4H2,1H3,(H,8,9);;;;/p-1
InChIKeyJXQDXJCOHBTBCD-UHFFFAOYSA-M
MW329.00 g/mol
LogP1.24
Rot. Bonds3

About carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron

carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron (PubChem CID 139240168) has the molecular formula C10H10FeO7P- and a molecular weight of 329.00 g/mol. Its IUPAC name is carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron.

Molecular Properties

Compound Namecarbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron
PubChem CID139240168
Molecular FormulaC10H10FeO7P-
Molecular Weight329.00 g/mol
Exact Mass328.95
IUPAC Namecarbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron
SMILESCOP(=O)([O-])OC1=CCCC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H11O4P.3CO.Fe/c1-10-12(8,9)11-7-5-3-2-4-6-7;3*1-2;/h3,5-6H,2,4H2,1H3,(H,8,9);;;;/p-1
InChIKeyJXQDXJCOHBTBCD-UHFFFAOYSA-M
XLogP1.24
TPSA118.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.00
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Di-ethyl cyclohexadienyl phosphate
CID 102409695
1,5-Cyclohexadien-1-yl dimethyl phosphate
CID 24976317
Cyclohexa-1,3-dien-1-yl dimethyl phosphate
CID 85577953
[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate
CID 89028733
Cyclohexa-2,4-dien-1-yl diethyl phosphate
CID 141362252
(4-Ethylcyclohexa-1,5-dien-1-yl) methyl hydrogen phosphate
CID 144097853
2-Phosphorosooxycyclohexa-1,3-diene
CID 154549394
Carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron
CID 11315546
(4,4-Dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
CID 11315547
Cyclohexa-1,5-dien-1-yl diethyl phosphate
CID 12063527
Diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate
CID 12063531
Diethyl (6-methylcyclohexa-1,5-dien-1-yl) phosphate
CID 102268062

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron?
The IUPAC name of carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron (CID 139240168) is carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron.
What is the SMILES notation for carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron?
The canonical SMILES for carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron is COP(=O)([O-])OC1=CCCC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron?
The InChIKey is JXQDXJCOHBTBCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11O4P.3CO.Fe/c1-10-12(8,9)11-7-5-3-2-4-6-7;3*1-2;/h3,5-6H,2,4H2,1H3,(H,8,9);;;;/p-1.
What are the key properties of carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron?
carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron has a molecular weight of 329.00 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron is sourced from PubChem (CID 139240168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).