CID 163606420

C13H17AlN2O3 — CID 163606420

IUPAC—
SMILESCOc1nc(OC)c(C[Al])c(C2CCC(=O)CC2)n1
InChIInChI=1S/C13H17N2O3.Al/c1-8-11(9-4-6-10(16)7-5-9)14-13(18-3)15-12(8)17-2;/h9H,1,4-7H2,2-3H3;
InChIKeyZJVBLIPKPIDLNP-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.39
Rot. Bonds4

About CID 163606420

CID 163606420 (PubChem CID 163606420) has the molecular formula C13H17AlN2O3 and a molecular weight of 276.27 g/mol.

Molecular Properties

Compound NameCID 163606420
PubChem CID163606420
Molecular FormulaC13H17AlN2O3
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Name—
SMILESCOc1nc(OC)c(C[Al])c(C2CCC(=O)CC2)n1
InChIInChI=1S/C13H17N2O3.Al/c1-8-11(9-4-6-10(16)7-5-9)14-13(18-3)15-12(8)17-2;/h9H,1,4-7H2,2-3H3;
InChIKeyZJVBLIPKPIDLNP-UHFFFAOYSA-N
XLogP1.39
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 163606420?
The IUPAC name of CID 163606420 (CID 163606420) is not available.
What is the SMILES notation for CID 163606420?
The canonical SMILES for CID 163606420 is COc1nc(OC)c(C[Al])c(C2CCC(=O)CC2)n1.
What is the InChIKey of CID 163606420?
The InChIKey is ZJVBLIPKPIDLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O3.Al/c1-8-11(9-4-6-10(16)7-5-9)14-13(18-3)15-12(8)17-2;/h9H,1,4-7H2,2-3H3;.
What are the key properties of CID 163606420?
CID 163606420 has a molecular weight of 276.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163606420 is sourced from PubChem (CID 163606420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).