CID 171556512

C9H7BClN2O2 — CID 171556512

IUPAC—
SMILESCn1c(=O)c([B]O)cc2cnc(Cl)cc21
InChIInChI=1S/C9H7BClN2O2/c1-13-7-3-8(11)12-4-5(7)2-6(10-15)9(13)14/h2-4,15H,1H3
InChIKeyUARFUGUOMMVORM-UHFFFAOYSA-N
MW221.43 g/mol
LogP-0.18
Rot. Bonds1

About CID 171556512

CID 171556512 (PubChem CID 171556512) has the molecular formula C9H7BClN2O2 and a molecular weight of 221.43 g/mol.

Molecular Properties

Compound NameCID 171556512
PubChem CID171556512
Molecular FormulaC9H7BClN2O2
Molecular Weight221.43 g/mol
Exact Mass221.03
IUPAC Name—
SMILESCn1c(=O)c([B]O)cc2cnc(Cl)cc21
InChIInChI=1S/C9H7BClN2O2/c1-13-7-3-8(11)12-4-5(7)2-6(10-15)9(13)14/h2-4,15H,1H3
InChIKeyUARFUGUOMMVORM-UHFFFAOYSA-N
XLogP-0.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171556512?
The IUPAC name of CID 171556512 (CID 171556512) is not available.
What is the SMILES notation for CID 171556512?
The canonical SMILES for CID 171556512 is Cn1c(=O)c([B]O)cc2cnc(Cl)cc21.
What is the InChIKey of CID 171556512?
The InChIKey is UARFUGUOMMVORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BClN2O2/c1-13-7-3-8(11)12-4-5(7)2-6(10-15)9(13)14/h2-4,15H,1H3.
What are the key properties of CID 171556512?
CID 171556512 has a molecular weight of 221.43 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171556512 is sourced from PubChem (CID 171556512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).