CID 135006012

C14H12FeN2 — CID 135006012

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](c2ccncn2)[CH]1.[Fe]
InChIInChI=1S/C9H7N2.C5H5.Fe/c1-2-4-8(3-1)9-5-6-10-7-11-9;1-2-4-5-3-1;/h1-7H;1-5H;
InChIKeyMAPLVNXJSBTPKI-UHFFFAOYSA-N
MW264.11 g/mol
LogP2.25
Rot. Bonds1

About CID 135006012

CID 135006012 (PubChem CID 135006012) has the molecular formula C14H12FeN2 and a molecular weight of 264.11 g/mol.

Molecular Properties

Compound NameCID 135006012
PubChem CID135006012
Molecular FormulaC14H12FeN2
Molecular Weight264.11 g/mol
Exact Mass264.03
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](c2ccncn2)[CH]1.[Fe]
InChIInChI=1S/C9H7N2.C5H5.Fe/c1-2-4-8(3-1)9-5-6-10-7-11-9;1-2-4-5-3-1;/h1-7H;1-5H;
InChIKeyMAPLVNXJSBTPKI-UHFFFAOYSA-N
XLogP2.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 135006012?
The IUPAC name of CID 135006012 (CID 135006012) is not available.
What is the SMILES notation for CID 135006012?
The canonical SMILES for CID 135006012 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](c2ccncn2)[CH]1.[Fe].
What is the InChIKey of CID 135006012?
The InChIKey is MAPLVNXJSBTPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N2.C5H5.Fe/c1-2-4-8(3-1)9-5-6-10-7-11-9;1-2-4-5-3-1;/h1-7H;1-5H;.
What are the key properties of CID 135006012?
CID 135006012 has a molecular weight of 264.11 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135006012 is sourced from PubChem (CID 135006012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).