CID 88576146

C8H5BClNO — CID 88576146

IUPAC—
SMILES[B]Cc1noc2ccc(Cl)cc12
InChIInChI=1S/C8H5BClNO/c9-4-7-6-3-5(10)1-2-8(6)12-11-7/h1-3H,4H2
InChIKeyXUTVBPMIAYPVKO-UHFFFAOYSA-N
MW177.40 g/mol
LogP2.15
Rot. Bonds1

About CID 88576146

CID 88576146 (PubChem CID 88576146) has the molecular formula C8H5BClNO and a molecular weight of 177.40 g/mol.

Molecular Properties

Compound NameCID 88576146
PubChem CID88576146
Molecular FormulaC8H5BClNO
Molecular Weight177.40 g/mol
Exact Mass177.02
IUPAC Name—
SMILES[B]Cc1noc2ccc(Cl)cc12
InChIInChI=1S/C8H5BClNO/c9-4-7-6-3-5(10)1-2-8(6)12-11-7/h1-3H,4H2
InChIKeyXUTVBPMIAYPVKO-UHFFFAOYSA-N
XLogP2.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 88576146 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

(5-chloro-1,2-benzoxazol-3-yl)methanamine;hydrochloride
CID 82020480
5-chloro-3-propyl-1,2-benzoxazole
CID 177441430
2-(5-chloro-1,2-benzoxazol-3-yl)acetic acid
CID 15562921
5-chloro-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole
CID 39097774
5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine
CID 13333152
2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride
CID 18696160
5-chloro-3-thiophen-2-yl-1,2-benzoxazole
CID 13404237
3-(bromomethyl)-1,2-benzoxazol-5-ol
CID 119090322
5-chloro-3-piperidin-4-yl-1,2-benzoxazole
CID 21471782
(5-methyl-1,2-benzoxazol-3-yl)methanol
CID 119083461
(3-chloro-1,2-benzoxazol-5-yl)boronic acid
CID 167714834
N-[(4-chlorophenyl)methyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 22519867

Frequently Asked Questions

What is the IUPAC name of CID 88576146?
The IUPAC name of CID 88576146 (CID 88576146) is not available.
What is the SMILES notation for CID 88576146?
The canonical SMILES for CID 88576146 is [B]Cc1noc2ccc(Cl)cc12.
What is the InChIKey of CID 88576146?
The InChIKey is XUTVBPMIAYPVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BClNO/c9-4-7-6-3-5(10)1-2-8(6)12-11-7/h1-3H,4H2.
What are the key properties of CID 88576146?
CID 88576146 has a molecular weight of 177.40 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88576146 is sourced from PubChem (CID 88576146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).