CID 91251463

C16H22BN — CID 91251463

IUPAC—
SMILES[H]/N=C1\CC=C(C(C)(CC)C2=CC=C([B])CC2)CC1
InChIInChI=1S/C16H22BN/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4,6,8,18H,3,5,7,9-11H2,1-2H3/b18-15+
InChIKeyRTIYSDVTVDRXHA-OBGWFSINSA-N
MW239.17 g/mol
LogP4.31
Rot. Bonds3

About CID 91251463

CID 91251463 (PubChem CID 91251463) has the molecular formula C16H22BN and a molecular weight of 239.17 g/mol.

Molecular Properties

Compound NameCID 91251463
PubChem CID91251463
Molecular FormulaC16H22BN
Molecular Weight239.17 g/mol
Exact Mass239.18
IUPAC Name—
SMILES[H]/N=C1\CC=C(C(C)(CC)C2=CC=C([B])CC2)CC1
InChIInChI=1S/C16H22BN/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4,6,8,18H,3,5,7,9-11H2,1-2H3/b18-15+
InChIKeyRTIYSDVTVDRXHA-OBGWFSINSA-N
XLogP4.31
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91251463?
The IUPAC name of CID 91251463 (CID 91251463) is not available.
What is the SMILES notation for CID 91251463?
The canonical SMILES for CID 91251463 is [H]/N=C1\CC=C(C(C)(CC)C2=CC=C([B])CC2)CC1.
What is the InChIKey of CID 91251463?
The InChIKey is RTIYSDVTVDRXHA-OBGWFSINSA-N. The full InChI is InChI=1S/C16H22BN/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4,6,8,18H,3,5,7,9-11H2,1-2H3/b18-15+.
What are the key properties of CID 91251463?
CID 91251463 has a molecular weight of 239.17 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91251463 is sourced from PubChem (CID 91251463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).