CID 169129166

C9H7BClNO — CID 169129166

IUPAC—
SMILES[B]C(O)(CC#N)c1ccc(Cl)cc1
InChIInChI=1S/C9H7BClNO/c10-9(13,5-6-12)7-1-3-8(11)4-2-7/h1-4,13H,5H2
InChIKeyFQJAQYHVKMTFCE-UHFFFAOYSA-N
MW191.43 g/mol
LogP1.57
Rot. Bonds2

About CID 169129166

CID 169129166 (PubChem CID 169129166) has the molecular formula C9H7BClNO and a molecular weight of 191.43 g/mol.

Molecular Properties

Compound NameCID 169129166
PubChem CID169129166
Molecular FormulaC9H7BClNO
Molecular Weight191.43 g/mol
Exact Mass191.03
IUPAC Name—
SMILES[B]C(O)(CC#N)c1ccc(Cl)cc1
InChIInChI=1S/C9H7BClNO/c10-9(13,5-6-12)7-1-3-8(11)4-2-7/h1-4,13H,5H2
InChIKeyFQJAQYHVKMTFCE-UHFFFAOYSA-N
XLogP1.57
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 169129166?
The IUPAC name of CID 169129166 (CID 169129166) is not available.
What is the SMILES notation for CID 169129166?
The canonical SMILES for CID 169129166 is [B]C(O)(CC#N)c1ccc(Cl)cc1.
What is the InChIKey of CID 169129166?
The InChIKey is FQJAQYHVKMTFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BClNO/c10-9(13,5-6-12)7-1-3-8(11)4-2-7/h1-4,13H,5H2.
What are the key properties of CID 169129166?
CID 169129166 has a molecular weight of 191.43 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169129166 is sourced from PubChem (CID 169129166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).