CID 71713496

C14H14FeO+2 — CID 71713496

IUPAC—
SMILESCC(=O)/C=C/[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C9H9O.C5H5.Fe/c1-8(10)6-7-9-4-2-3-5-9;1-2-4-5-3-1;/h2-7H,1H3;1-5H;/q;;+2/b7-6+;;
InChIKeySQCBKNQUDYZQLD-KMXZHCNGSA-N
MW254.11 g/mol
LogP2.56
Rot. Bonds2

About CID 71713496

CID 71713496 (PubChem CID 71713496) has the molecular formula C14H14FeO+2 and a molecular weight of 254.11 g/mol.

Molecular Properties

Compound NameCID 71713496
PubChem CID71713496
Molecular FormulaC14H14FeO+2
Molecular Weight254.11 g/mol
Exact Mass254.04
IUPAC Name—
SMILESCC(=O)/C=C/[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C9H9O.C5H5.Fe/c1-8(10)6-7-9-4-2-3-5-9;1-2-4-5-3-1;/h2-7H,1H3;1-5H;/q;;+2/b7-6+;;
InChIKeySQCBKNQUDYZQLD-KMXZHCNGSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 71713496?
The IUPAC name of CID 71713496 (CID 71713496) is not available.
What is the SMILES notation for CID 71713496?
The canonical SMILES for CID 71713496 is CC(=O)/C=C/[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 71713496?
The InChIKey is SQCBKNQUDYZQLD-KMXZHCNGSA-N. The full InChI is InChI=1S/C9H9O.C5H5.Fe/c1-8(10)6-7-9-4-2-3-5-9;1-2-4-5-3-1;/h2-7H,1H3;1-5H;/q;;+2/b7-6+;;.
What are the key properties of CID 71713496?
CID 71713496 has a molecular weight of 254.11 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71713496 is sourced from PubChem (CID 71713496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).