CID 57177352

C5H9BNO3 — CID 57177352

IUPAC—
SMILESO=C(O)[B]N1CCOCC1
InChIInChI=1S/C5H9BNO3/c8-5(9)6-7-1-3-10-4-2-7/h1-4H2,(H,8,9)
InChIKeyDFJQNQPWLWLHKU-UHFFFAOYSA-N
MW141.94 g/mol
LogP-0.38
Rot. Bonds2

About CID 57177352

CID 57177352 (PubChem CID 57177352) has the molecular formula C5H9BNO3 and a molecular weight of 141.94 g/mol.

Molecular Properties

Compound NameCID 57177352
PubChem CID57177352
Molecular FormulaC5H9BNO3
Molecular Weight141.94 g/mol
Exact Mass142.07
IUPAC Name—
SMILESO=C(O)[B]N1CCOCC1
InChIInChI=1S/C5H9BNO3/c8-5(9)6-7-1-3-10-4-2-7/h1-4H2,(H,8,9)
InChIKeyDFJQNQPWLWLHKU-UHFFFAOYSA-N
XLogP-0.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.94
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 12533778
CID 19024395
CID 19024395
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CID 20316274
Carbonic acid;4-ethylmorpholine
CID 21908877
Morpholin-4-ylsulfanylformic acid
CID 88630508
Carbonic acid;4-methylmorpholine
CID 173323214
Sodium;carbonic acid;4-ethylmorpholine
CID 179086327

Frequently Asked Questions

What is the IUPAC name of CID 57177352?
The IUPAC name of CID 57177352 (CID 57177352) is not available.
What is the SMILES notation for CID 57177352?
The canonical SMILES for CID 57177352 is O=C(O)[B]N1CCOCC1.
What is the InChIKey of CID 57177352?
The InChIKey is DFJQNQPWLWLHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BNO3/c8-5(9)6-7-1-3-10-4-2-7/h1-4H2,(H,8,9).
What are the key properties of CID 57177352?
CID 57177352 has a molecular weight of 141.94 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57177352 is sourced from PubChem (CID 57177352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).