CID 88918420

C8H10BClNO2 — CID 88918420

IUPAC—
SMILESC[B]c1cnc(Cl)c(OCOC)c1
InChIInChI=1S/C8H10BClNO2/c1-9-6-3-7(13-5-12-2)8(10)11-4-6/h3-4H,5H2,1-2H3
InChIKeyNAMIMANTCUPICK-UHFFFAOYSA-N
MW198.44 g/mol
LogP1.10
Rot. Bonds4

About CID 88918420

CID 88918420 (PubChem CID 88918420) has the molecular formula C8H10BClNO2 and a molecular weight of 198.44 g/mol.

Molecular Properties

Compound NameCID 88918420
PubChem CID88918420
Molecular FormulaC8H10BClNO2
Molecular Weight198.44 g/mol
Exact Mass198.05
IUPAC Name—
SMILESC[B]c1cnc(Cl)c(OCOC)c1
InChIInChI=1S/C8H10BClNO2/c1-9-6-3-7(13-5-12-2)8(10)11-4-6/h3-4H,5H2,1-2H3
InChIKeyNAMIMANTCUPICK-UHFFFAOYSA-N
XLogP1.10
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.44
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88918420?
The IUPAC name of CID 88918420 (CID 88918420) is not available.
What is the SMILES notation for CID 88918420?
The canonical SMILES for CID 88918420 is C[B]c1cnc(Cl)c(OCOC)c1.
What is the InChIKey of CID 88918420?
The InChIKey is NAMIMANTCUPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BClNO2/c1-9-6-3-7(13-5-12-2)8(10)11-4-6/h3-4H,5H2,1-2H3.
What are the key properties of CID 88918420?
CID 88918420 has a molecular weight of 198.44 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88918420 is sourced from PubChem (CID 88918420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).