CID 123505294

C9H16BNO — CID 123505294

IUPAC—
SMILES[B]C(=O)N1CC(CC)(CCC)C1
InChIInChI=1S/C9H16BNO/c1-3-5-9(4-2)6-11(7-9)8(10)12/h3-7H2,1-2H3
InChIKeySKNPJBXWEPKKNC-UHFFFAOYSA-N
MW165.05 g/mol
LogP1.79
Rot. Bonds3

About CID 123505294

CID 123505294 (PubChem CID 123505294) has the molecular formula C9H16BNO and a molecular weight of 165.05 g/mol.

Molecular Properties

Compound NameCID 123505294
PubChem CID123505294
Molecular FormulaC9H16BNO
Molecular Weight165.05 g/mol
Exact Mass165.13
IUPAC Name—
SMILES[B]C(=O)N1CC(CC)(CCC)C1
InChIInChI=1S/C9H16BNO/c1-3-5-9(4-2)6-11(7-9)8(10)12/h3-7H2,1-2H3
InChIKeySKNPJBXWEPKKNC-UHFFFAOYSA-N
XLogP1.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.05
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-(3,3-diethylpiperidin-1-yl)ethanone
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ethane;1-ethyl-1-propylcyclopropane;propane
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1-ethyl-1-propylcyclobutane
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3,3-diethyl-N-methylpyrrolidine-1-carboxamide
CID 115686572
1-[3-ethyl-3-(methylaminomethyl)azetidin-1-yl]hexan-1-one
CID 145425204
methyl 2-(3,3-diethylpyrrolidin-1-yl)-2-oxoacetate
CID 112617445
2-(3,3-dipropylazetidin-1-yl)-2-methylpentanoic acid
CID 79695027
4-ethyl-4-propylcyclohexan-1-ol
CID 91476830
5-(3,3-dipropylazetidin-1-yl)pentan-1-ol
CID 107319611
CID 174093859
CID 174093859

Frequently Asked Questions

What is the IUPAC name of CID 123505294?
The IUPAC name of CID 123505294 (CID 123505294) is not available.
What is the SMILES notation for CID 123505294?
The canonical SMILES for CID 123505294 is [B]C(=O)N1CC(CC)(CCC)C1.
What is the InChIKey of CID 123505294?
The InChIKey is SKNPJBXWEPKKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BNO/c1-3-5-9(4-2)6-11(7-9)8(10)12/h3-7H2,1-2H3.
What are the key properties of CID 123505294?
CID 123505294 has a molecular weight of 165.05 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123505294 is sourced from PubChem (CID 123505294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).