CID 176580102

C11H14BN — CID 176580102

IUPAC—
SMILES[B]c1cccc(C2CCN(C)C2)c1
InChIInChI=1S/C11H14BN/c1-13-6-5-10(8-13)9-3-2-4-11(12)7-9/h2-4,7,10H,5-6,8H2,1H3
InChIKeyCDBUZMBJTUYZJU-UHFFFAOYSA-N
MW171.05 g/mol
LogP0.90
Rot. Bonds1

About CID 176580102

CID 176580102 (PubChem CID 176580102) has the molecular formula C11H14BN and a molecular weight of 171.05 g/mol.

Molecular Properties

Compound NameCID 176580102
PubChem CID176580102
Molecular FormulaC11H14BN
Molecular Weight171.05 g/mol
Exact Mass171.12
IUPAC Name—
SMILES[B]c1cccc(C2CCN(C)C2)c1
InChIInChI=1S/C11H14BN/c1-13-6-5-10(8-13)9-3-2-4-11(12)7-9/h2-4,7,10H,5-6,8H2,1H3
InChIKeyCDBUZMBJTUYZJU-UHFFFAOYSA-N
XLogP0.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.05
LogP ≤ 50.90
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 176580102?
The IUPAC name of CID 176580102 (CID 176580102) is not available.
What is the SMILES notation for CID 176580102?
The canonical SMILES for CID 176580102 is [B]c1cccc(C2CCN(C)C2)c1.
What is the InChIKey of CID 176580102?
The InChIKey is CDBUZMBJTUYZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BN/c1-13-6-5-10(8-13)9-3-2-4-11(12)7-9/h2-4,7,10H,5-6,8H2,1H3.
What are the key properties of CID 176580102?
CID 176580102 has a molecular weight of 171.05 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176580102 is sourced from PubChem (CID 176580102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).