CID 156813842

C9H6AlINO2 — CID 156813842

IUPAC—
SMILESCC(=O)c1ccc2oc([Al]I)nc2c1
InChIInChI=1S/C9H6NO2.Al.HI/c1-6(11)7-2-3-9-8(4-7)10-5-12-9;;/h2-4H,1H3;;1H/q;+1;/p-1
InChIKeySSBFKLRYXCTIQR-UHFFFAOYSA-M
MW314.04 g/mol
LogP1.71
Rot. Bonds2

About CID 156813842

CID 156813842 (PubChem CID 156813842) has the molecular formula C9H6AlINO2 and a molecular weight of 314.04 g/mol.

Molecular Properties

Compound NameCID 156813842
PubChem CID156813842
Molecular FormulaC9H6AlINO2
Molecular Weight314.04 g/mol
Exact Mass313.93
IUPAC Name—
SMILESCC(=O)c1ccc2oc([Al]I)nc2c1
InChIInChI=1S/C9H6NO2.Al.HI/c1-6(11)7-2-3-9-8(4-7)10-5-12-9;;/h2-4H,1H3;;1H/q;+1;/p-1
InChIKeySSBFKLRYXCTIQR-UHFFFAOYSA-M
XLogP1.71
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.04
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 156813842 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
1-(2-nitro-1,3-benzoxazol-5-yl)ethanone
CID 131328273
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
CID 178176303
1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
CID 83894123
1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
CID 82285127
1-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 95474684
1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299124
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
1-(3-propan-2-yl-2H-indazol-6-yl)ethanone
CID 105454475
1-(2-chloro-1-methylbenzimidazol-5-yl)ethanone
CID 83834351
1-(2,1-benzoxazol-6-yl)ethanone
CID 84764334

Frequently Asked Questions

What is the IUPAC name of CID 156813842?
The IUPAC name of CID 156813842 (CID 156813842) is not available.
What is the SMILES notation for CID 156813842?
The canonical SMILES for CID 156813842 is CC(=O)c1ccc2oc([Al]I)nc2c1.
What is the InChIKey of CID 156813842?
The InChIKey is SSBFKLRYXCTIQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6NO2.Al.HI/c1-6(11)7-2-3-9-8(4-7)10-5-12-9;;/h2-4H,1H3;;1H/q;+1;/p-1.
What are the key properties of CID 156813842?
CID 156813842 has a molecular weight of 314.04 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156813842 is sourced from PubChem (CID 156813842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).