iron;phenyl carbonochloridate

C7H5ClFeO2 — CID 159914445

IUPACiron;phenyl carbonochloridate
SMILESO=C(Cl)Oc1ccccc1.[Fe]
InChIInChI=1S/C7H5ClO2.Fe/c8-7(9)10-6-4-2-1-3-5-6;/h1-5H;
InChIKeyNXPGAZHIRXHKCW-UHFFFAOYSA-N
MW212.41 g/mol
LogP2.42
Rot. Bonds1

About iron;phenyl carbonochloridate

iron;phenyl carbonochloridate (PubChem CID 159914445) has the molecular formula C7H5ClFeO2 and a molecular weight of 212.41 g/mol. Its IUPAC name is iron;phenyl carbonochloridate.

Molecular Properties

Compound Nameiron;phenyl carbonochloridate
PubChem CID159914445
Molecular FormulaC7H5ClFeO2
Molecular Weight212.41 g/mol
Exact Mass211.93
IUPAC Nameiron;phenyl carbonochloridate
SMILESO=C(Cl)Oc1ccccc1.[Fe]
InChIInChI=1S/C7H5ClO2.Fe/c8-7(9)10-6-4-2-1-3-5-6;/h1-5H;
InChIKeyNXPGAZHIRXHKCW-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze iron;phenyl carbonochloridate 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

methanamine;phenyl carbonochloridate
CID 91260916
chloro acetate;phenyl carbonochloridate
CID 87652464
2-cyanoprop-2-enoic acid;phenyl carbonochloridate
CID 174773350
diiodovanadium;methylurea;phenyl carbonochloridate;triiodovanadium
CID 161310154
diphenyl oxalate;ethane
CID 162013592
O-phenoxycarbonyl chloromethanethioate
CID 150306756
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
(3-iodophenyl) carbonochloridate
CID 24749160
anthracen-2-yl carbonochloridate
CID 88694381
phenyl 2-phenoxyprop-2-enoate
CID 141223374
2-O-chloro 1-O-phenyl oxalate
CID 54251565
(Z)-2-chloro-3-phenoxybut-2-enediamide
CID 88704508

Frequently Asked Questions

What is the IUPAC name of iron;phenyl carbonochloridate?
The IUPAC name of iron;phenyl carbonochloridate (CID 159914445) is iron;phenyl carbonochloridate.
What is the SMILES notation for iron;phenyl carbonochloridate?
The canonical SMILES for iron;phenyl carbonochloridate is O=C(Cl)Oc1ccccc1.[Fe].
What is the InChIKey of iron;phenyl carbonochloridate?
The InChIKey is NXPGAZHIRXHKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.Fe/c8-7(9)10-6-4-2-1-3-5-6;/h1-5H;.
What are the key properties of iron;phenyl carbonochloridate?
iron;phenyl carbonochloridate has a molecular weight of 212.41 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;phenyl carbonochloridate is sourced from PubChem (CID 159914445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).