CID 57369962

C19H15FeNO+2 — CID 57369962

IUPAC—
SMILESO=C1Nc2ccccc2C1=C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H10NO.C5H5.Fe/c16-14-12(9-10-5-1-2-6-10)11-7-3-4-8-13(11)15-14;1-2-4-5-3-1;/h1-9H,(H,15,16);1-5H;/q;;+2
InChIKeyDYTFZBUIGHNQBJ-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.45
Rot. Bonds1

About CID 57369962

CID 57369962 (PubChem CID 57369962) has the molecular formula C19H15FeNO+2 and a molecular weight of 329.18 g/mol.

Molecular Properties

Compound NameCID 57369962
PubChem CID57369962
Molecular FormulaC19H15FeNO+2
Molecular Weight329.18 g/mol
Exact Mass329.05
IUPAC Name—
SMILESO=C1Nc2ccccc2C1=C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H10NO.C5H5.Fe/c16-14-12(9-10-5-1-2-6-10)11-7-3-4-8-13(11)15-14;1-2-4-5-3-1;/h1-9H,(H,15,16);1-5H;/q;;+2
InChIKeyDYTFZBUIGHNQBJ-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57369962?
The IUPAC name of CID 57369962 (CID 57369962) is not available.
What is the SMILES notation for CID 57369962?
The canonical SMILES for CID 57369962 is O=C1Nc2ccccc2C1=C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 57369962?
The InChIKey is DYTFZBUIGHNQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10NO.C5H5.Fe/c16-14-12(9-10-5-1-2-6-10)11-7-3-4-8-13(11)15-14;1-2-4-5-3-1;/h1-9H,(H,15,16);1-5H;/q;;+2.
What are the key properties of CID 57369962?
CID 57369962 has a molecular weight of 329.18 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57369962 is sourced from PubChem (CID 57369962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).