CID 91590864

C7H12BNO — CID 91590864

IUPAC—
SMILES[B]CC(=O)C1CCN(C)C1
InChIInChI=1S/C7H12BNO/c1-9-3-2-6(5-9)7(10)4-8/h6H,2-5H2,1H3
InChIKeyDDKGSLQCHQAGCC-UHFFFAOYSA-N
MW136.99 g/mol
LogP0.09
Rot. Bonds2

About CID 91590864

CID 91590864 (PubChem CID 91590864) has the molecular formula C7H12BNO and a molecular weight of 136.99 g/mol.

Molecular Properties

Compound NameCID 91590864
PubChem CID91590864
Molecular FormulaC7H12BNO
Molecular Weight136.99 g/mol
Exact Mass137.10
IUPAC Name—
SMILES[B]CC(=O)C1CCN(C)C1
InChIInChI=1S/C7H12BNO/c1-9-3-2-6(5-9)7(10)4-8/h6H,2-5H2,1H3
InChIKeyDDKGSLQCHQAGCC-UHFFFAOYSA-N
XLogP0.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.99
LogP ≤ 50.09
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

1-(1-Propyl-3-pyrrolidinyl)ethanone
CID 24972218
CID 59589259
CID 59589259
1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]ethanone
CID 143706643
1-(1-Fluoropyrrolidin-3-yl)ethanone
CID 145353927
1-(4-Fluoro-1-methylpyrrolidin-3-yl)ethanone
CID 156736416
1-(3-Fluoro-1-methylpyrrolidin-3-yl)ethanone
CID 170181596
1-(4,4-Difluoro-1-methylpyrrolidin-3-yl)ethanone
CID 172360345
2,2,2-Trifluoro-1-(1-methylpyrrolidin-3-yl)ethanone
CID 116836462
1-(1,4-Dimethylpyrrolidin-3-yl)ethanone
CID 18723456
1-(1-Propan-2-ylpyrrolidin-3-yl)ethanone
CID 19608941
4-Ethyl-1-methylpyrrolidin-3-one
CID 20697377
1-(1-Phosphanylpyrrolidin-3-yl)ethanone
CID 20789465

Frequently Asked Questions

What is the IUPAC name of CID 91590864?
The IUPAC name of CID 91590864 (CID 91590864) is not available.
What is the SMILES notation for CID 91590864?
The canonical SMILES for CID 91590864 is [B]CC(=O)C1CCN(C)C1.
What is the InChIKey of CID 91590864?
The InChIKey is DDKGSLQCHQAGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BNO/c1-9-3-2-6(5-9)7(10)4-8/h6H,2-5H2,1H3.
What are the key properties of CID 91590864?
CID 91590864 has a molecular weight of 136.99 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91590864 is sourced from PubChem (CID 91590864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).