CID 149133147

C6H13BClNO — CID 149133147

IUPAC—
SMILES[B]CC(C)NCC(Cl)CO
InChIInChI=1S/C6H13BClNO/c1-5(2-7)9-3-6(8)4-10/h5-6,9-10H,2-4H2,1H3
InChIKeyMIQRSRDSPZKUPG-UHFFFAOYSA-N
MW161.44 g/mol
LogP0.15
Rot. Bonds5

About CID 149133147

CID 149133147 (PubChem CID 149133147) has the molecular formula C6H13BClNO and a molecular weight of 161.44 g/mol.

Molecular Properties

Compound NameCID 149133147
PubChem CID149133147
Molecular FormulaC6H13BClNO
Molecular Weight161.44 g/mol
Exact Mass161.08
IUPAC Name—
SMILES[B]CC(C)NCC(Cl)CO
InChIInChI=1S/C6H13BClNO/c1-5(2-7)9-3-6(8)4-10/h5-6,9-10H,2-4H2,1H3
InChIKeyMIQRSRDSPZKUPG-UHFFFAOYSA-N
XLogP0.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.44
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 149133147?
The IUPAC name of CID 149133147 (CID 149133147) is not available.
What is the SMILES notation for CID 149133147?
The canonical SMILES for CID 149133147 is [B]CC(C)NCC(Cl)CO.
What is the InChIKey of CID 149133147?
The InChIKey is MIQRSRDSPZKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BClNO/c1-5(2-7)9-3-6(8)4-10/h5-6,9-10H,2-4H2,1H3.
What are the key properties of CID 149133147?
CID 149133147 has a molecular weight of 161.44 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149133147 is sourced from PubChem (CID 149133147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).