CID 156803859

C3H6BNO2 — CID 156803859

IUPAC—
SMILES[B]COC(=O)CN
InChIInChI=1S/C3H6BNO2/c4-2-7-3(6)1-5/h1-2,5H2
InChIKeyMBGZTLZQQVYTGW-UHFFFAOYSA-N
MW98.90 g/mol
LogP-1.39
Rot. Bonds2

About CID 156803859

CID 156803859 (PubChem CID 156803859) has the molecular formula C3H6BNO2 and a molecular weight of 98.90 g/mol.

Molecular Properties

Compound NameCID 156803859
PubChem CID156803859
Molecular FormulaC3H6BNO2
Molecular Weight98.90 g/mol
Exact Mass99.05
IUPAC Name—
SMILES[B]COC(=O)CN
InChIInChI=1S/C3H6BNO2/c4-2-7-3(6)1-5/h1-2,5H2
InChIKeyMBGZTLZQQVYTGW-UHFFFAOYSA-N
XLogP-1.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.90
LogP ≤ 5-1.39
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 88599303
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(2-methoxy-2-oxoethyl) 2-aminoacetate
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azane;sulfo 2-aminoacetate
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Frequently Asked Questions

What is the IUPAC name of CID 156803859?
The IUPAC name of CID 156803859 (CID 156803859) is not available.
What is the SMILES notation for CID 156803859?
The canonical SMILES for CID 156803859 is [B]COC(=O)CN.
What is the InChIKey of CID 156803859?
The InChIKey is MBGZTLZQQVYTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BNO2/c4-2-7-3(6)1-5/h1-2,5H2.
What are the key properties of CID 156803859?
CID 156803859 has a molecular weight of 98.90 g/mol, XLogP of -1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156803859 is sourced from PubChem (CID 156803859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).