CID 58621576

C17H14AlN4O2 — CID 58621576

IUPAC—
SMILESCC1C2=CC=CN(c3ccccn3)N2[Al]OC(=O)c2cccc1n2
InChIInChI=1S/C17H15N4O2.Al/c1-12(13-6-4-7-15(19-13)17(22)23)14-8-5-11-21(20-14)16-9-2-3-10-18-16;/h2-12H,1H3,(H,22,23);/q-1;+2/p-1
InChIKeyFOCKXGDFCFZDEL-UHFFFAOYSA-M
MW333.31 g/mol
LogP2.42
Rot. Bonds1

About CID 58621576

CID 58621576 (PubChem CID 58621576) has the molecular formula C17H14AlN4O2 and a molecular weight of 333.31 g/mol.

Molecular Properties

Compound NameCID 58621576
PubChem CID58621576
Molecular FormulaC17H14AlN4O2
Molecular Weight333.31 g/mol
Exact Mass333.09
IUPAC Name—
SMILESCC1C2=CC=CN(c3ccccn3)N2[Al]OC(=O)c2cccc1n2
InChIInChI=1S/C17H15N4O2.Al/c1-12(13-6-4-7-15(19-13)17(22)23)14-8-5-11-21(20-14)16-9-2-3-10-18-16;/h2-12H,1H3,(H,22,23);/q-1;+2/p-1
InChIKeyFOCKXGDFCFZDEL-UHFFFAOYSA-M
XLogP2.42
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58621576?
The IUPAC name of CID 58621576 (CID 58621576) is not available.
What is the SMILES notation for CID 58621576?
The canonical SMILES for CID 58621576 is CC1C2=CC=CN(c3ccccn3)N2[Al]OC(=O)c2cccc1n2.
What is the InChIKey of CID 58621576?
The InChIKey is FOCKXGDFCFZDEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N4O2.Al/c1-12(13-6-4-7-15(19-13)17(22)23)14-8-5-11-21(20-14)16-9-2-3-10-18-16;/h2-12H,1H3,(H,22,23);/q-1;+2/p-1.
What are the key properties of CID 58621576?
CID 58621576 has a molecular weight of 333.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58621576 is sourced from PubChem (CID 58621576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).