CID 176689095

C9H5BFNO — CID 176689095

IUPAC—
SMILES[B]c1cc2cc[nH]c(=O)c2cc1F
InChIInChI=1S/C9H5BFNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4H,(H,12,13)
InChIKeyKMKUQRFWFWEUNG-UHFFFAOYSA-N
MW172.95 g/mol
LogP0.46
Rot. Bonds

About CID 176689095

CID 176689095 (PubChem CID 176689095) has the molecular formula C9H5BFNO and a molecular weight of 172.95 g/mol.

Molecular Properties

Compound NameCID 176689095
PubChem CID176689095
Molecular FormulaC9H5BFNO
Molecular Weight172.95 g/mol
Exact Mass173.04
IUPAC Name—
SMILES[B]c1cc2cc[nH]c(=O)c2cc1F
InChIInChI=1S/C9H5BFNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4H,(H,12,13)
InChIKeyKMKUQRFWFWEUNG-UHFFFAOYSA-N
XLogP0.46
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.95
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 176689095?
The IUPAC name of CID 176689095 (CID 176689095) is not available.
What is the SMILES notation for CID 176689095?
The canonical SMILES for CID 176689095 is [B]c1cc2cc[nH]c(=O)c2cc1F.
What is the InChIKey of CID 176689095?
The InChIKey is KMKUQRFWFWEUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BFNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4H,(H,12,13).
What are the key properties of CID 176689095?
CID 176689095 has a molecular weight of 172.95 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176689095 is sourced from PubChem (CID 176689095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).