CID 70665658

C11H17BN3O — CID 70665658

IUPAC—
SMILES[B]=C1CCC(C)(CC)C1(O)Cn1cncn1
InChIInChI=1S/C11H17BN3O/c1-3-10(2)5-4-9(12)11(10,16)6-15-8-13-7-14-15/h7-8,16H,3-6H2,1-2H3
InChIKeyXKMBYIROGQQFKT-UHFFFAOYSA-N
MW218.09 g/mol
LogP0.56
Rot. Bonds3

About CID 70665658

CID 70665658 (PubChem CID 70665658) has the molecular formula C11H17BN3O and a molecular weight of 218.09 g/mol.

Molecular Properties

Compound NameCID 70665658
PubChem CID70665658
Molecular FormulaC11H17BN3O
Molecular Weight218.09 g/mol
Exact Mass218.15
IUPAC Name—
SMILES[B]=C1CCC(C)(CC)C1(O)Cn1cncn1
InChIInChI=1S/C11H17BN3O/c1-3-10(2)5-4-9(12)11(10,16)6-15-8-13-7-14-15/h7-8,16H,3-6H2,1-2H3
InChIKeyXKMBYIROGQQFKT-UHFFFAOYSA-N
XLogP0.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorophenyl)methylidene]-2,2-diethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 54225475
(6E)-6-[(2,4-dichlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
CID 15186395
trans-(1S,2R)-2-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175832998
6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
CID 54267595
1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 12760574
(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 134607078
2-[(4-chlorophenyl)methylidene]-5,5-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentane-1,3-diol
CID 165363600
cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175836720
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
(5Z)-5-[(4-fluorophenyl)methylidene]-2,2-bis(prop-2-enyl)-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 67716440
N-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 130626359
2,2-dimethyl-5-[(4-phenylphenyl)methyl]-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556779

Frequently Asked Questions

What is the IUPAC name of CID 70665658?
The IUPAC name of CID 70665658 (CID 70665658) is not available.
What is the SMILES notation for CID 70665658?
The canonical SMILES for CID 70665658 is [B]=C1CCC(C)(CC)C1(O)Cn1cncn1.
What is the InChIKey of CID 70665658?
The InChIKey is XKMBYIROGQQFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN3O/c1-3-10(2)5-4-9(12)11(10,16)6-15-8-13-7-14-15/h7-8,16H,3-6H2,1-2H3.
What are the key properties of CID 70665658?
CID 70665658 has a molecular weight of 218.09 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70665658 is sourced from PubChem (CID 70665658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).