carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate

C15H13FeO5- — CID 139245931

IUPACcarbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.[C-]#[O+].[C-]#[O+].[Fe].c1cc[cH-]c1
InChIInChI=1S/C8H8O3.C5H5.2CO.Fe/c1-11-8(10)6-2-4-7(9)5-3-6;1-2-4-5-3-1;2*1-2;/h2-5,9H,1H3;1-5H;;;/q;-1;;;
InChIKeyUMUPLQKSRLWHDZ-UHFFFAOYSA-N
MW329.11 g/mol
LogP2.51
Rot. Bonds1

About carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate

carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate (PubChem CID 139245931) has the molecular formula C15H13FeO5- and a molecular weight of 329.11 g/mol. Its IUPAC name is carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate.

Molecular Properties

Compound Namecarbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate
PubChem CID139245931
Molecular FormulaC15H13FeO5-
Molecular Weight329.11 g/mol
Exact Mass329.01
IUPAC Namecarbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.[C-]#[O+].[C-]#[O+].[Fe].c1cc[cH-]c1
InChIInChI=1S/C8H8O3.C5H5.2CO.Fe/c1-11-8(10)6-2-4-7(9)5-3-6;1-2-4-5-3-1;2*1-2;/h2-5,9H,1H3;1-5H;;;/q;-1;;;
InChIKeyUMUPLQKSRLWHDZ-UHFFFAOYSA-N
XLogP2.51
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

CID 159177716
CID 159177716
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
CID 174448050
benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646
methyl 4-hydroxybenzoate;3-methylphenol
CID 174792609
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
trideuteriomethyl 4-hydroxybenzoate
CID 57369290
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate?
The IUPAC name of carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate (CID 139245931) is carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate.
What is the SMILES notation for carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate?
The canonical SMILES for carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate is COC(=O)c1ccc(O)cc1.[C-]#[O+].[C-]#[O+].[Fe].c1cc[cH-]c1.
What is the InChIKey of carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate?
The InChIKey is UMUPLQKSRLWHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C5H5.2CO.Fe/c1-11-8(10)6-2-4-7(9)5-3-6;1-2-4-5-3-1;2*1-2;/h2-5,9H,1H3;1-5H;;;/q;-1;;;.
What are the key properties of carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate?
carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate has a molecular weight of 329.11 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cyclopenta-1,3-diene;iron;methyl 4-hydroxybenzoate is sourced from PubChem (CID 139245931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).