CID 123503205

C9H12BN — CID 123503205

IUPAC—
SMILES[B]c1ccc(C(C)(C)N)cc1
InChIInChI=1S/C9H12BN/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6H,11H2,1-2H3
InChIKeyJMEPIBGEAMBXHZ-UHFFFAOYSA-N
MW145.01 g/mol
LogP0.67
Rot. Bonds1

About CID 123503205

CID 123503205 (PubChem CID 123503205) has the molecular formula C9H12BN and a molecular weight of 145.01 g/mol.

Molecular Properties

Compound NameCID 123503205
PubChem CID123503205
Molecular FormulaC9H12BN
Molecular Weight145.01 g/mol
Exact Mass145.11
IUPAC Name—
SMILES[B]c1ccc(C(C)(C)N)cc1
InChIInChI=1S/C9H12BN/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6H,11H2,1-2H3
InChIKeyJMEPIBGEAMBXHZ-UHFFFAOYSA-N
XLogP0.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.01
LogP ≤ 50.67
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 123503205?
The IUPAC name of CID 123503205 (CID 123503205) is not available.
What is the SMILES notation for CID 123503205?
The canonical SMILES for CID 123503205 is [B]c1ccc(C(C)(C)N)cc1.
What is the InChIKey of CID 123503205?
The InChIKey is JMEPIBGEAMBXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6H,11H2,1-2H3.
What are the key properties of CID 123503205?
CID 123503205 has a molecular weight of 145.01 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123503205 is sourced from PubChem (CID 123503205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).