CID 135080934

C12H11FeNO — CID 135080934

IUPAC—
SMILESN#C[C@@H](O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C7H6NO.C5H5.Fe/c8-5-7(9)6-3-1-2-4-6;1-2-4-5-3-1;/h1-4,7,9H;1-5H;/t7-;;/m1../s1
InChIKeyZZWOFKPNZWBBTG-XCUBXKJBSA-N
MW241.07 g/mol
LogP1.89
Rot. Bonds1

About CID 135080934

CID 135080934 (PubChem CID 135080934) has the molecular formula C12H11FeNO and a molecular weight of 241.07 g/mol.

Molecular Properties

Compound NameCID 135080934
PubChem CID135080934
Molecular FormulaC12H11FeNO
Molecular Weight241.07 g/mol
Exact Mass241.02
IUPAC Name—
SMILESN#C[C@@H](O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C7H6NO.C5H5.Fe/c8-5-7(9)6-3-1-2-4-6;1-2-4-5-3-1;/h1-4,7,9H;1-5H;/t7-;;/m1../s1
InChIKeyZZWOFKPNZWBBTG-XCUBXKJBSA-N
XLogP1.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135080934?
The IUPAC name of CID 135080934 (CID 135080934) is not available.
What is the SMILES notation for CID 135080934?
The canonical SMILES for CID 135080934 is N#C[C@@H](O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 135080934?
The InChIKey is ZZWOFKPNZWBBTG-XCUBXKJBSA-N. The full InChI is InChI=1S/C7H6NO.C5H5.Fe/c8-5-7(9)6-3-1-2-4-6;1-2-4-5-3-1;/h1-4,7,9H;1-5H;/t7-;;/m1../s1.
What are the key properties of CID 135080934?
CID 135080934 has a molecular weight of 241.07 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135080934 is sourced from PubChem (CID 135080934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).