CID 177191966

C9H13BNO2 — CID 177191966

IUPAC—
SMILESCC(C)N(O)c1ccccc1[B]O
InChIInChI=1S/C9H13BNO2/c1-7(2)11(13)9-6-4-3-5-8(9)10-12/h3-7,12-13H,1-2H3
InChIKeyVCMVROMLNFBJFP-UHFFFAOYSA-N
MW178.02 g/mol
LogP0.53
Rot. Bonds3

About CID 177191966

CID 177191966 (PubChem CID 177191966) has the molecular formula C9H13BNO2 and a molecular weight of 178.02 g/mol.

Molecular Properties

Compound NameCID 177191966
PubChem CID177191966
Molecular FormulaC9H13BNO2
Molecular Weight178.02 g/mol
Exact Mass178.10
IUPAC Name—
SMILESCC(C)N(O)c1ccccc1[B]O
InChIInChI=1S/C9H13BNO2/c1-7(2)11(13)9-6-4-3-5-8(9)10-12/h3-7,12-13H,1-2H3
InChIKeyVCMVROMLNFBJFP-UHFFFAOYSA-N
XLogP0.53
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177191966?
The IUPAC name of CID 177191966 (CID 177191966) is not available.
What is the SMILES notation for CID 177191966?
The canonical SMILES for CID 177191966 is CC(C)N(O)c1ccccc1[B]O.
What is the InChIKey of CID 177191966?
The InChIKey is VCMVROMLNFBJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BNO2/c1-7(2)11(13)9-6-4-3-5-8(9)10-12/h3-7,12-13H,1-2H3.
What are the key properties of CID 177191966?
CID 177191966 has a molecular weight of 178.02 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177191966 is sourced from PubChem (CID 177191966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).