CID 174107142

C6H7BNO — CID 174107142

IUPAC—
SMILESOCc1ccncc1.[B]
InChIInChI=1S/C6H7NO.B/c8-5-6-1-3-7-4-2-6;/h1-4,8H,5H2;
InChIKeyKNBUDTHRFGLMEM-UHFFFAOYSA-N
MW119.94 g/mol
LogP0.19
Rot. Bonds1

About CID 174107142

CID 174107142 (PubChem CID 174107142) has the molecular formula C6H7BNO and a molecular weight of 119.94 g/mol.

Molecular Properties

Compound NameCID 174107142
PubChem CID174107142
Molecular FormulaC6H7BNO
Molecular Weight119.94 g/mol
Exact Mass120.06
IUPAC Name—
SMILESOCc1ccncc1.[B]
InChIInChI=1S/C6H7NO.B/c8-5-6-1-3-7-4-2-6;/h1-4,8H,5H2;
InChIKeyKNBUDTHRFGLMEM-UHFFFAOYSA-N
XLogP0.19
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.94
LogP ≤ 50.19
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 174107142?
The IUPAC name of CID 174107142 (CID 174107142) is not available.
What is the SMILES notation for CID 174107142?
The canonical SMILES for CID 174107142 is OCc1ccncc1.[B].
What is the InChIKey of CID 174107142?
The InChIKey is KNBUDTHRFGLMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO.B/c8-5-6-1-3-7-4-2-6;/h1-4,8H,5H2;.
What are the key properties of CID 174107142?
CID 174107142 has a molecular weight of 119.94 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174107142 is sourced from PubChem (CID 174107142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).