CID 89172821

C7H11BClNO — CID 89172821

IUPAC—
SMILES[B]N1CCC/C(=C(/Cl)CO)C1
InChIInChI=1S/C7H11BClNO/c8-10-3-1-2-6(4-10)7(9)5-11/h11H,1-5H2/b7-6-
InChIKeySKBOSAWEEVHFAZ-SREVYHEPSA-N
MW171.44 g/mol
LogP0.65
Rot. Bonds1

About CID 89172821

CID 89172821 (PubChem CID 89172821) has the molecular formula C7H11BClNO and a molecular weight of 171.44 g/mol.

Molecular Properties

Compound NameCID 89172821
PubChem CID89172821
Molecular FormulaC7H11BClNO
Molecular Weight171.44 g/mol
Exact Mass171.06
IUPAC Name—
SMILES[B]N1CCC/C(=C(/Cl)CO)C1
InChIInChI=1S/C7H11BClNO/c8-10-3-1-2-6(4-10)7(9)5-11/h11H,1-5H2/b7-6-
InChIKeySKBOSAWEEVHFAZ-SREVYHEPSA-N
XLogP0.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.44
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89172821?
The IUPAC name of CID 89172821 (CID 89172821) is not available.
What is the SMILES notation for CID 89172821?
The canonical SMILES for CID 89172821 is [B]N1CCC/C(=C(/Cl)CO)C1.
What is the InChIKey of CID 89172821?
The InChIKey is SKBOSAWEEVHFAZ-SREVYHEPSA-N. The full InChI is InChI=1S/C7H11BClNO/c8-10-3-1-2-6(4-10)7(9)5-11/h11H,1-5H2/b7-6-.
What are the key properties of CID 89172821?
CID 89172821 has a molecular weight of 171.44 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89172821 is sourced from PubChem (CID 89172821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).