CID 11053412

C12H14FeO — CID 11053412

IUPAC—
SMILESC[C@@H](O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H;/t6-;;/m1../s1
InChIKeyNJPGTUIMEAOISI-QYCVXMPOSA-N
MW230.09 g/mol
LogP2.38
Rot. Bonds1

About CID 11053412

CID 11053412 (PubChem CID 11053412) has the molecular formula C12H14FeO and a molecular weight of 230.09 g/mol.

Molecular Properties

Compound NameCID 11053412
PubChem CID11053412
Molecular FormulaC12H14FeO
Molecular Weight230.09 g/mol
Exact Mass230.04
IUPAC Name—
SMILESC[C@@H](O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H;/t6-;;/m1../s1
InChIKeyNJPGTUIMEAOISI-QYCVXMPOSA-N
XLogP2.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11053412?
The IUPAC name of CID 11053412 (CID 11053412) is not available.
What is the SMILES notation for CID 11053412?
The canonical SMILES for CID 11053412 is C[C@@H](O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 11053412?
The InChIKey is NJPGTUIMEAOISI-QYCVXMPOSA-N. The full InChI is InChI=1S/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H;/t6-;;/m1../s1.
What are the key properties of CID 11053412?
CID 11053412 has a molecular weight of 230.09 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11053412 is sourced from PubChem (CID 11053412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).