CID 145440043

C11H8AlClN2O3 — CID 145440043

IUPAC—
SMILESCCOC(=O)c1cn([Al])c2nc(Cl)ccc2c1=O
InChIInChI=1S/C11H9ClN2O3.Al/c1-2-17-11(16)7-5-13-10-6(9(7)15)3-4-8(12)14-10;/h3-5H,2H2,1H3,(H,13,14,15,16);/q;+1/p-1
InChIKeyAJIWZSNSVWYFJM-UHFFFAOYSA-M
MW278.63 g/mol
LogP1.16
Rot. Bonds2

About CID 145440043

CID 145440043 (PubChem CID 145440043) has the molecular formula C11H8AlClN2O3 and a molecular weight of 278.63 g/mol.

Molecular Properties

Compound NameCID 145440043
PubChem CID145440043
Molecular FormulaC11H8AlClN2O3
Molecular Weight278.63 g/mol
Exact Mass278.00
IUPAC Name—
SMILESCCOC(=O)c1cn([Al])c2nc(Cl)ccc2c1=O
InChIInChI=1S/C11H9ClN2O3.Al/c1-2-17-11(16)7-5-13-10-6(9(7)15)3-4-8(12)14-10;/h3-5H,2H2,1H3,(H,13,14,15,16);/q;+1/p-1
InChIKeyAJIWZSNSVWYFJM-UHFFFAOYSA-M
XLogP1.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.63
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145440043?
The IUPAC name of CID 145440043 (CID 145440043) is not available.
What is the SMILES notation for CID 145440043?
The canonical SMILES for CID 145440043 is CCOC(=O)c1cn([Al])c2nc(Cl)ccc2c1=O.
What is the InChIKey of CID 145440043?
The InChIKey is AJIWZSNSVWYFJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9ClN2O3.Al/c1-2-17-11(16)7-5-13-10-6(9(7)15)3-4-8(12)14-10;/h3-5H,2H2,1H3,(H,13,14,15,16);/q;+1/p-1.
What are the key properties of CID 145440043?
CID 145440043 has a molecular weight of 278.63 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145440043 is sourced from PubChem (CID 145440043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).