CID 170843551

C12H14FeO — CID 170843551

IUPAC—
SMILESCOCC1=CC=C[CH]1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C7H9O.C5H5.Fe/c1-8-6-7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,6H2,1H3;1-5H;
InChIKeyDDNSNHPSTUGOES-UHFFFAOYSA-N
MW230.09 g/mol
LogP2.65
Rot. Bonds2

About CID 170843551

CID 170843551 (PubChem CID 170843551) has the molecular formula C12H14FeO and a molecular weight of 230.09 g/mol.

Molecular Properties

Compound NameCID 170843551
PubChem CID170843551
Molecular FormulaC12H14FeO
Molecular Weight230.09 g/mol
Exact Mass230.04
IUPAC Name—
SMILESCOCC1=CC=C[CH]1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C7H9O.C5H5.Fe/c1-8-6-7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,6H2,1H3;1-5H;
InChIKeyDDNSNHPSTUGOES-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 170843551 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 170843551?
The IUPAC name of CID 170843551 (CID 170843551) is not available.
What is the SMILES notation for CID 170843551?
The canonical SMILES for CID 170843551 is COCC1=CC=C[CH]1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 170843551?
The InChIKey is DDNSNHPSTUGOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O.C5H5.Fe/c1-8-6-7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,6H2,1H3;1-5H;.
What are the key properties of CID 170843551?
CID 170843551 has a molecular weight of 230.09 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843551 is sourced from PubChem (CID 170843551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).