CID 136747595

C5H8BNO2 — CID 136747595

IUPAC—
SMILES[B]C(=O)N1CCOCC1
InChIInChI=1S/C5H8BNO2/c6-5(8)7-1-3-9-4-2-7/h1-4H2
InChIKeyBWKAWXGPBDAGNK-UHFFFAOYSA-N
MW124.94 g/mol
LogP-0.39
Rot. Bonds

About CID 136747595

CID 136747595 (PubChem CID 136747595) has the molecular formula C5H8BNO2 and a molecular weight of 124.94 g/mol.

Molecular Properties

Compound NameCID 136747595
PubChem CID136747595
Molecular FormulaC5H8BNO2
Molecular Weight124.94 g/mol
Exact Mass125.06
IUPAC Name—
SMILES[B]C(=O)N1CCOCC1
InChIInChI=1S/C5H8BNO2/c6-5(8)7-1-3-9-4-2-7/h1-4H2
InChIKeyBWKAWXGPBDAGNK-UHFFFAOYSA-N
XLogP-0.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.94
LogP ≤ 5-0.39
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

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CID 116657345
(2-morpholin-4-yl-2-oxoethyl)azanide;yttrium
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1,3-dimorpholin-4-ylpropan-2-one
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Frequently Asked Questions

What is the IUPAC name of CID 136747595?
The IUPAC name of CID 136747595 (CID 136747595) is not available.
What is the SMILES notation for CID 136747595?
The canonical SMILES for CID 136747595 is [B]C(=O)N1CCOCC1.
What is the InChIKey of CID 136747595?
The InChIKey is BWKAWXGPBDAGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BNO2/c6-5(8)7-1-3-9-4-2-7/h1-4H2.
What are the key properties of CID 136747595?
CID 136747595 has a molecular weight of 124.94 g/mol, XLogP of -0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136747595 is sourced from PubChem (CID 136747595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).