CID 149375552

C12H14AlNO3 — CID 149375552

IUPAC—
SMILESCOc1ccc(CC2COCC(=O)N2)cc1[Al]
InChIInChI=1S/C12H14NO3.Al/c1-15-11-4-2-9(3-5-11)6-10-7-16-8-12(14)13-10;/h2-4,10H,6-8H2,1H3,(H,13,14);
InChIKeySJKNBKCLDFRPNZ-UHFFFAOYSA-N
MW247.23 g/mol
LogP-0.45
Rot. Bonds3

About CID 149375552

CID 149375552 (PubChem CID 149375552) has the molecular formula C12H14AlNO3 and a molecular weight of 247.23 g/mol.

Molecular Properties

Compound NameCID 149375552
PubChem CID149375552
Molecular FormulaC12H14AlNO3
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name—
SMILESCOc1ccc(CC2COCC(=O)N2)cc1[Al]
InChIInChI=1S/C12H14NO3.Al/c1-15-11-4-2-9(3-5-11)6-10-7-16-8-12(14)13-10;/h2-4,10H,6-8H2,1H3,(H,13,14);
InChIKeySJKNBKCLDFRPNZ-UHFFFAOYSA-N
XLogP-0.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 149375552?
The IUPAC name of CID 149375552 (CID 149375552) is not available.
What is the SMILES notation for CID 149375552?
The canonical SMILES for CID 149375552 is COc1ccc(CC2COCC(=O)N2)cc1[Al].
What is the InChIKey of CID 149375552?
The InChIKey is SJKNBKCLDFRPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO3.Al/c1-15-11-4-2-9(3-5-11)6-10-7-16-8-12(14)13-10;/h2-4,10H,6-8H2,1H3,(H,13,14);.
What are the key properties of CID 149375552?
CID 149375552 has a molecular weight of 247.23 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149375552 is sourced from PubChem (CID 149375552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).