CID 177157547

C11H13BO — CID 177157547

IUPAC—
SMILESCC.[B]C1C(=O)Cc2ccccc21
InChIInChI=1S/C9H7BO.C2H6/c10-9-7-4-2-1-3-6(7)5-8(9)11;1-2/h1-4,9H,5H2;1-2H3
InChIKeyGHJJQGCIGUDPEU-UHFFFAOYSA-N
MW172.04 g/mol
LogP2.05
Rot. Bonds

About CID 177157547

CID 177157547 (PubChem CID 177157547) has the molecular formula C11H13BO and a molecular weight of 172.04 g/mol.

Molecular Properties

Compound NameCID 177157547
PubChem CID177157547
Molecular FormulaC11H13BO
Molecular Weight172.04 g/mol
Exact Mass172.11
IUPAC Name—
SMILESCC.[B]C1C(=O)Cc2ccccc21
InChIInChI=1S/C9H7BO.C2H6/c10-9-7-4-2-1-3-6(7)5-8(9)11;1-2/h1-4,9H,5H2;1-2H3
InChIKeyGHJJQGCIGUDPEU-UHFFFAOYSA-N
XLogP2.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.04
LogP ≤ 52.05
H-Bond Donors ≤ 50
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 177157547?
The IUPAC name of CID 177157547 (CID 177157547) is not available.
What is the SMILES notation for CID 177157547?
The canonical SMILES for CID 177157547 is CC.[B]C1C(=O)Cc2ccccc21.
What is the InChIKey of CID 177157547?
The InChIKey is GHJJQGCIGUDPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BO.C2H6/c10-9-7-4-2-1-3-6(7)5-8(9)11;1-2/h1-4,9H,5H2;1-2H3.
What are the key properties of CID 177157547?
CID 177157547 has a molecular weight of 172.04 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177157547 is sourced from PubChem (CID 177157547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).