CID 140696280

C9H6AlN3O — CID 140696280

IUPAC—
SMILES[Al]Oc1cccnc1-c1cnccn1
InChIInChI=1S/C9H7N3O.Al/c13-8-2-1-3-12-9(8)7-6-10-4-5-11-7;/h1-6,13H;/q;+1/p-1
InChIKeySOBKLALSYZXAGD-UHFFFAOYSA-M
MW199.15 g/mol
LogP1.00
Rot. Bonds2

About CID 140696280

CID 140696280 (PubChem CID 140696280) has the molecular formula C9H6AlN3O and a molecular weight of 199.15 g/mol.

Molecular Properties

Compound NameCID 140696280
PubChem CID140696280
Molecular FormulaC9H6AlN3O
Molecular Weight199.15 g/mol
Exact Mass199.03
IUPAC Name—
SMILES[Al]Oc1cccnc1-c1cnccn1
InChIInChI=1S/C9H7N3O.Al/c13-8-2-1-3-12-9(8)7-6-10-4-5-11-7;/h1-6,13H;/q;+1/p-1
InChIKeySOBKLALSYZXAGD-UHFFFAOYSA-M
XLogP1.00
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.15
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 140696280?
The IUPAC name of CID 140696280 (CID 140696280) is not available.
What is the SMILES notation for CID 140696280?
The canonical SMILES for CID 140696280 is [Al]Oc1cccnc1-c1cnccn1.
What is the InChIKey of CID 140696280?
The InChIKey is SOBKLALSYZXAGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7N3O.Al/c13-8-2-1-3-12-9(8)7-6-10-4-5-11-7;/h1-6,13H;/q;+1/p-1.
What are the key properties of CID 140696280?
CID 140696280 has a molecular weight of 199.15 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140696280 is sourced from PubChem (CID 140696280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).