CID 174637974

C10H16BO4 — CID 174637974

IUPAC—
SMILESCCOC(=O)C[B]c1ccccc1.O.O
InChIInChI=1S/C10H12BO2.2H2O/c1-2-13-10(12)8-11-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3;2*1H2
InChIKeyRMIZNQKBXPUFDX-UHFFFAOYSA-N
MW211.05 g/mol
LogP-0.65
Rot. Bonds4

About CID 174637974

CID 174637974 (PubChem CID 174637974) has the molecular formula C10H16BO4 and a molecular weight of 211.05 g/mol.

Molecular Properties

Compound NameCID 174637974
PubChem CID174637974
Molecular FormulaC10H16BO4
Molecular Weight211.05 g/mol
Exact Mass211.11
IUPAC Name—
SMILESCCOC(=O)C[B]c1ccccc1.O.O
InChIInChI=1S/C10H12BO2.2H2O/c1-2-13-10(12)8-11-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3;2*1H2
InChIKeyRMIZNQKBXPUFDX-UHFFFAOYSA-N
XLogP-0.65
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 5-0.65
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

ethyl 2-phenylacetate;hydrate
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benzene;ethyl 2-ethoxyacetate
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(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
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Frequently Asked Questions

What is the IUPAC name of CID 174637974?
The IUPAC name of CID 174637974 (CID 174637974) is not available.
What is the SMILES notation for CID 174637974?
The canonical SMILES for CID 174637974 is CCOC(=O)C[B]c1ccccc1.O.O.
What is the InChIKey of CID 174637974?
The InChIKey is RMIZNQKBXPUFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BO2.2H2O/c1-2-13-10(12)8-11-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3;2*1H2.
What are the key properties of CID 174637974?
CID 174637974 has a molecular weight of 211.05 g/mol, XLogP of -0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174637974 is sourced from PubChem (CID 174637974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).