CID 145223044

C7H11BO — CID 145223044

IUPAC—
SMILES[B]C1CCC(C=O)CC1
InChIInChI=1S/C7H11BO/c8-7-3-1-6(5-9)2-4-7/h5-7H,1-4H2
InChIKeyJNHPNSFUGLZAGR-UHFFFAOYSA-N
MW121.98 g/mol
LogP1.33
Rot. Bonds1

About CID 145223044

CID 145223044 (PubChem CID 145223044) has the molecular formula C7H11BO and a molecular weight of 121.98 g/mol.

Molecular Properties

Compound NameCID 145223044
PubChem CID145223044
Molecular FormulaC7H11BO
Molecular Weight121.98 g/mol
Exact Mass122.09
IUPAC Name—
SMILES[B]C1CCC(C=O)CC1
InChIInChI=1S/C7H11BO/c8-7-3-1-6(5-9)2-4-7/h5-7H,1-4H2
InChIKeyJNHPNSFUGLZAGR-UHFFFAOYSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.98
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145223044?
The IUPAC name of CID 145223044 (CID 145223044) is not available.
What is the SMILES notation for CID 145223044?
The canonical SMILES for CID 145223044 is [B]C1CCC(C=O)CC1.
What is the InChIKey of CID 145223044?
The InChIKey is JNHPNSFUGLZAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BO/c8-7-3-1-6(5-9)2-4-7/h5-7H,1-4H2.
What are the key properties of CID 145223044?
CID 145223044 has a molecular weight of 121.98 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145223044 is sourced from PubChem (CID 145223044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).