CID 89013160

C17H8BClO4 — CID 89013160

IUPAC—
SMILES[B]C1=C(C=C)C(=O)C(=O)c2c(C(=O)c3ccc(Cl)cc3)coc21
InChIInChI=1S/C17H8BClO4/c1-2-10-13(18)17-12(16(22)15(10)21)11(7-23-17)14(20)8-3-5-9(19)6-4-8/h2-7H,1H2
InChIKeyCLEBTBQCSAMANH-UHFFFAOYSA-N
MW322.51 g/mol
LogP2.99
Rot. Bonds3

About CID 89013160

CID 89013160 (PubChem CID 89013160) has the molecular formula C17H8BClO4 and a molecular weight of 322.51 g/mol.

Molecular Properties

Compound NameCID 89013160
PubChem CID89013160
Molecular FormulaC17H8BClO4
Molecular Weight322.51 g/mol
Exact Mass322.02
IUPAC Name—
SMILES[B]C1=C(C=C)C(=O)C(=O)c2c(C(=O)c3ccc(Cl)cc3)coc21
InChIInChI=1S/C17H8BClO4/c1-2-10-13(18)17-12(16(22)15(10)21)11(7-23-17)14(20)8-3-5-9(19)6-4-8/h2-7H,1H2
InChIKeyCLEBTBQCSAMANH-UHFFFAOYSA-N
XLogP2.99
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89013160?
The IUPAC name of CID 89013160 (CID 89013160) is not available.
What is the SMILES notation for CID 89013160?
The canonical SMILES for CID 89013160 is [B]C1=C(C=C)C(=O)C(=O)c2c(C(=O)c3ccc(Cl)cc3)coc21.
What is the InChIKey of CID 89013160?
The InChIKey is CLEBTBQCSAMANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BClO4/c1-2-10-13(18)17-12(16(22)15(10)21)11(7-23-17)14(20)8-3-5-9(19)6-4-8/h2-7H,1H2.
What are the key properties of CID 89013160?
CID 89013160 has a molecular weight of 322.51 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89013160 is sourced from PubChem (CID 89013160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).