CID 134955946

C22H21FeNO3 — CID 134955946

IUPAC—
SMILESCOC(=O)[C@]1(C)Cc2ccccc2N1C(=O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C17H16NO3.C5H5.Fe/c1-17(16(20)21-2)11-13-9-5-6-10-14(13)18(17)15(19)12-7-3-4-8-12;1-2-4-5-3-1;/h3-10H,11H2,1-2H3;1-5H;/t17-;;/m0../s1
InChIKeyZVNXJBRYLCYURW-RMRYJAPISA-N
MW403.26 g/mol
LogP3.52
Rot. Bonds2

About CID 134955946

CID 134955946 (PubChem CID 134955946) has the molecular formula C22H21FeNO3 and a molecular weight of 403.26 g/mol.

Molecular Properties

Compound NameCID 134955946
PubChem CID134955946
Molecular FormulaC22H21FeNO3
Molecular Weight403.26 g/mol
Exact Mass403.09
IUPAC Name—
SMILESCOC(=O)[C@]1(C)Cc2ccccc2N1C(=O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C17H16NO3.C5H5.Fe/c1-17(16(20)21-2)11-13-9-5-6-10-14(13)18(17)15(19)12-7-3-4-8-12;1-2-4-5-3-1;/h3-10H,11H2,1-2H3;1-5H;/t17-;;/m0../s1
InChIKeyZVNXJBRYLCYURW-RMRYJAPISA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 134955946?
The IUPAC name of CID 134955946 (CID 134955946) is not available.
What is the SMILES notation for CID 134955946?
The canonical SMILES for CID 134955946 is COC(=O)[C@]1(C)Cc2ccccc2N1C(=O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 134955946?
The InChIKey is ZVNXJBRYLCYURW-RMRYJAPISA-N. The full InChI is InChI=1S/C17H16NO3.C5H5.Fe/c1-17(16(20)21-2)11-13-9-5-6-10-14(13)18(17)15(19)12-7-3-4-8-12;1-2-4-5-3-1;/h3-10H,11H2,1-2H3;1-5H;/t17-;;/m0../s1.
What are the key properties of CID 134955946?
CID 134955946 has a molecular weight of 403.26 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134955946 is sourced from PubChem (CID 134955946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).