CID 87579220

C12H9BClFNO3 — CID 87579220

IUPAC—
SMILESCCc1c(Cl)c(F)cc2c(=O)c(C(=O)O)c[nH]c12.[B]
InChIInChI=1S/C12H9ClFNO3.B/c1-2-5-9(13)8(14)3-6-10(5)15-4-7(11(6)16)12(17)18;/h3-4H,2H2,1H3,(H,15,16)(H,17,18);
InChIKeyYDOXGNALMSSCKX-UHFFFAOYSA-N
MW280.47 g/mol
LogP2.20
Rot. Bonds2

About CID 87579220

CID 87579220 (PubChem CID 87579220) has the molecular formula C12H9BClFNO3 and a molecular weight of 280.47 g/mol.

Molecular Properties

Compound NameCID 87579220
PubChem CID87579220
Molecular FormulaC12H9BClFNO3
Molecular Weight280.47 g/mol
Exact Mass280.03
IUPAC Name—
SMILESCCc1c(Cl)c(F)cc2c(=O)c(C(=O)O)c[nH]c12.[B]
InChIInChI=1S/C12H9ClFNO3.B/c1-2-5-9(13)8(14)3-6-10(5)15-4-7(11(6)16)12(17)18;/h3-4H,2H2,1H3,(H,15,16)(H,17,18);
InChIKeyYDOXGNALMSSCKX-UHFFFAOYSA-N
XLogP2.20
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87579220?
The IUPAC name of CID 87579220 (CID 87579220) is not available.
What is the SMILES notation for CID 87579220?
The canonical SMILES for CID 87579220 is CCc1c(Cl)c(F)cc2c(=O)c(C(=O)O)c[nH]c12.[B].
What is the InChIKey of CID 87579220?
The InChIKey is YDOXGNALMSSCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3.B/c1-2-5-9(13)8(14)3-6-10(5)15-4-7(11(6)16)12(17)18;/h3-4H,2H2,1H3,(H,15,16)(H,17,18);.
What are the key properties of CID 87579220?
CID 87579220 has a molecular weight of 280.47 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87579220 is sourced from PubChem (CID 87579220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).