CID 178005523

C12H16BN — CID 178005523

IUPAC—
SMILESCC.[B]c1cccc2c(C)cn(C)c12
InChIInChI=1S/C10H10BN.C2H6/c1-7-6-12(2)10-8(7)4-3-5-9(10)11;1-2/h3-6H,1-2H3;1-2H3
InChIKeyTUXHXPBGPCSVDP-UHFFFAOYSA-N
MW185.08 g/mol
LogP2.31
Rot. Bonds

About CID 178005523

CID 178005523 (PubChem CID 178005523) has the molecular formula C12H16BN and a molecular weight of 185.08 g/mol.

Molecular Properties

Compound NameCID 178005523
PubChem CID178005523
Molecular FormulaC12H16BN
Molecular Weight185.08 g/mol
Exact Mass185.14
IUPAC Name—
SMILESCC.[B]c1cccc2c(C)cn(C)c12
InChIInChI=1S/C10H10BN.C2H6/c1-7-6-12(2)10-8(7)4-3-5-9(10)11;1-2/h3-6H,1-2H3;1-2H3
InChIKeyTUXHXPBGPCSVDP-UHFFFAOYSA-N
XLogP2.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.08
LogP ≤ 52.31
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 178005523?
The IUPAC name of CID 178005523 (CID 178005523) is not available.
What is the SMILES notation for CID 178005523?
The canonical SMILES for CID 178005523 is CC.[B]c1cccc2c(C)cn(C)c12.
What is the InChIKey of CID 178005523?
The InChIKey is TUXHXPBGPCSVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BN.C2H6/c1-7-6-12(2)10-8(7)4-3-5-9(10)11;1-2/h3-6H,1-2H3;1-2H3.
What are the key properties of CID 178005523?
CID 178005523 has a molecular weight of 185.08 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178005523 is sourced from PubChem (CID 178005523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).