CID 176943794

C13H22BN — CID 176943794

IUPAC—
SMILESCC.CC.[B]N1Cc2ccc(C)cc2C1
InChIInChI=1S/C9H10BN.2C2H6/c1-7-2-3-8-5-11(10)6-9(8)4-7;2*1-2/h2-4H,5-6H2,1H3;2*1-2H3
InChIKeyOOXRWFAUWZZQGI-UHFFFAOYSA-N
MW203.14 g/mol
LogP3.45
Rot. Bonds

About CID 176943794

CID 176943794 (PubChem CID 176943794) has the molecular formula C13H22BN and a molecular weight of 203.14 g/mol.

Molecular Properties

Compound NameCID 176943794
PubChem CID176943794
Molecular FormulaC13H22BN
Molecular Weight203.14 g/mol
Exact Mass203.18
IUPAC Name—
SMILESCC.CC.[B]N1Cc2ccc(C)cc2C1
InChIInChI=1S/C9H10BN.2C2H6/c1-7-2-3-8-5-11(10)6-9(8)4-7;2*1-2/h2-4H,5-6H2,1H3;2*1-2H3
InChIKeyOOXRWFAUWZZQGI-UHFFFAOYSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 53.45
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 176943794?
The IUPAC name of CID 176943794 (CID 176943794) is not available.
What is the SMILES notation for CID 176943794?
The canonical SMILES for CID 176943794 is CC.CC.[B]N1Cc2ccc(C)cc2C1.
What is the InChIKey of CID 176943794?
The InChIKey is OOXRWFAUWZZQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BN.2C2H6/c1-7-2-3-8-5-11(10)6-9(8)4-7;2*1-2/h2-4H,5-6H2,1H3;2*1-2H3.
What are the key properties of CID 176943794?
CID 176943794 has a molecular weight of 203.14 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176943794 is sourced from PubChem (CID 176943794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).