CID 166105511

C13H18BNO2 — CID 166105511

IUPAC—
SMILESCC.[B]c1ccc(C2CC(=O)CCO2)c(C)n1
InChIInChI=1S/C11H12BNO2.C2H6/c1-7-9(2-3-11(12)13-7)10-6-8(14)4-5-15-10;1-2/h2-3,10H,4-6H2,1H3;1-2H3
InChIKeyWZLGGLMCPCCRDI-UHFFFAOYSA-N
MW231.10 g/mol
LogP1.63
Rot. Bonds1

About CID 166105511

CID 166105511 (PubChem CID 166105511) has the molecular formula C13H18BNO2 and a molecular weight of 231.10 g/mol.

Molecular Properties

Compound NameCID 166105511
PubChem CID166105511
Molecular FormulaC13H18BNO2
Molecular Weight231.10 g/mol
Exact Mass231.14
IUPAC Name—
SMILESCC.[B]c1ccc(C2CC(=O)CCO2)c(C)n1
InChIInChI=1S/C11H12BNO2.C2H6/c1-7-9(2-3-11(12)13-7)10-6-8(14)4-5-15-10;1-2/h2-3,10H,4-6H2,1H3;1-2H3
InChIKeyWZLGGLMCPCCRDI-UHFFFAOYSA-N
XLogP1.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 2-[acetyloxy-(2-chloro-6-methyl-3-pyridinyl)methyl]prop-2-enoate
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Ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate
CID 164673147
Ethyl 2-methyl-6-propylnicotinate
CID 3015957
2-[6-(Trifluoromethyl)pyridin-3-yl]dihydro-2H-pyran-4(3H)-one
CID 176464442
2-[2-(Trifluoromethyl)pyridin-3-yl]dihydro-2H-pyran-4(3H)-one
CID 176465171
3-Acetoxy-3-(2-methyl-5-pyridyl)-propionic acid ethyl ester
CID 14178171
Methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate
CID 14178174
1-(2,6-Dimethyl-4-pyridinyl)ethyl cyclohexanecarboxylate
CID 21279066
2-(Pyridin-3-yl)tetrahydro-4H-pyran-4-one
CID 64105765
2-Methyl-6-(tetrahydro-pyran-4-yl)-nicotinic acid ethyl ester
CID 69109175

Frequently Asked Questions

What is the IUPAC name of CID 166105511?
The IUPAC name of CID 166105511 (CID 166105511) is not available.
What is the SMILES notation for CID 166105511?
The canonical SMILES for CID 166105511 is CC.[B]c1ccc(C2CC(=O)CCO2)c(C)n1.
What is the InChIKey of CID 166105511?
The InChIKey is WZLGGLMCPCCRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BNO2.C2H6/c1-7-9(2-3-11(12)13-7)10-6-8(14)4-5-15-10;1-2/h2-3,10H,4-6H2,1H3;1-2H3.
What are the key properties of CID 166105511?
CID 166105511 has a molecular weight of 231.10 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166105511 is sourced from PubChem (CID 166105511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).