CID 147616014

C12H7AlFNO2 — CID 147616014

IUPAC—
SMILESO=C1Nc2cc(F)ccc2/C1=C1/C=C([Al])CO1
InChIInChI=1S/C12H7FNO2.Al/c13-7-3-4-8-9(6-7)14-12(15)11(8)10-2-1-5-16-10;/h2-4,6H,5H2,(H,14,15);/b11-10+;
InChIKeyCUCFTHMPVAKNGB-ASTDGNLGSA-N
MW243.17 g/mol
LogP1.57
Rot. Bonds

About CID 147616014

CID 147616014 (PubChem CID 147616014) has the molecular formula C12H7AlFNO2 and a molecular weight of 243.17 g/mol.

Molecular Properties

Compound NameCID 147616014
PubChem CID147616014
Molecular FormulaC12H7AlFNO2
Molecular Weight243.17 g/mol
Exact Mass243.03
IUPAC Name—
SMILESO=C1Nc2cc(F)ccc2/C1=C1/C=C([Al])CO1
InChIInChI=1S/C12H7FNO2.Al/c13-7-3-4-8-9(6-7)14-12(15)11(8)10-2-1-5-16-10;/h2-4,6H,5H2,(H,14,15);/b11-10+;
InChIKeyCUCFTHMPVAKNGB-ASTDGNLGSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 147616014?
The IUPAC name of CID 147616014 (CID 147616014) is not available.
What is the SMILES notation for CID 147616014?
The canonical SMILES for CID 147616014 is O=C1Nc2cc(F)ccc2/C1=C1/C=C([Al])CO1.
What is the InChIKey of CID 147616014?
The InChIKey is CUCFTHMPVAKNGB-ASTDGNLGSA-N. The full InChI is InChI=1S/C12H7FNO2.Al/c13-7-3-4-8-9(6-7)14-12(15)11(8)10-2-1-5-16-10;/h2-4,6H,5H2,(H,14,15);/b11-10+;.
What are the key properties of CID 147616014?
CID 147616014 has a molecular weight of 243.17 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147616014 is sourced from PubChem (CID 147616014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).