CID 140799111

C11H14BNO — CID 140799111

IUPAC—
SMILES[B]c1ccc(O[C@H]2CCN(C)C2)cc1
InChIInChI=1S/C11H14BNO/c1-13-7-6-11(8-13)14-10-4-2-9(12)3-5-10/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeySPWHZYOHNGVOCA-NSHDSACASA-N
MW187.05 g/mol
LogP0.56
Rot. Bonds2

About CID 140799111

CID 140799111 (PubChem CID 140799111) has the molecular formula C11H14BNO and a molecular weight of 187.05 g/mol.

Molecular Properties

Compound NameCID 140799111
PubChem CID140799111
Molecular FormulaC11H14BNO
Molecular Weight187.05 g/mol
Exact Mass187.12
IUPAC Name—
SMILES[B]c1ccc(O[C@H]2CCN(C)C2)cc1
InChIInChI=1S/C11H14BNO/c1-13-7-6-11(8-13)14-10-4-2-9(12)3-5-10/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeySPWHZYOHNGVOCA-NSHDSACASA-N
XLogP0.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.05
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 140799111?
The IUPAC name of CID 140799111 (CID 140799111) is not available.
What is the SMILES notation for CID 140799111?
The canonical SMILES for CID 140799111 is [B]c1ccc(O[C@H]2CCN(C)C2)cc1.
What is the InChIKey of CID 140799111?
The InChIKey is SPWHZYOHNGVOCA-NSHDSACASA-N. The full InChI is InChI=1S/C11H14BNO/c1-13-7-6-11(8-13)14-10-4-2-9(12)3-5-10/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of CID 140799111?
CID 140799111 has a molecular weight of 187.05 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140799111 is sourced from PubChem (CID 140799111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).