CID 58447889

C10H12BO4 — CID 58447889

IUPAC—
SMILESCCOC(=O)Cc1ccc(O[B]O)cc1
InChIInChI=1S/C10H12BO4/c1-2-14-10(12)7-8-3-5-9(6-4-8)15-11-13/h3-6,13H,2,7H2,1H3
InChIKeyWSPDEIFOQBXXHN-UHFFFAOYSA-N
MW207.01 g/mol
LogP0.70
Rot. Bonds5

About CID 58447889

CID 58447889 (PubChem CID 58447889) has the molecular formula C10H12BO4 and a molecular weight of 207.01 g/mol.

Molecular Properties

Compound NameCID 58447889
PubChem CID58447889
Molecular FormulaC10H12BO4
Molecular Weight207.01 g/mol
Exact Mass207.08
IUPAC Name—
SMILESCCOC(=O)Cc1ccc(O[B]O)cc1
InChIInChI=1S/C10H12BO4/c1-2-14-10(12)7-8-3-5-9(6-4-8)15-11-13/h3-6,13H,2,7H2,1H3
InChIKeyWSPDEIFOQBXXHN-UHFFFAOYSA-N
XLogP0.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.01
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenylacetate
CID 7590
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
ethyl 4-[4-(2-ethoxy-2-oxoethyl)phenoxy]benzoate
CID 132581911
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
ethyl 2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 88799052
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
propyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]acetate
CID 14856730
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
CID 57459210
CID 57459210
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504

Frequently Asked Questions

What is the IUPAC name of CID 58447889?
The IUPAC name of CID 58447889 (CID 58447889) is not available.
What is the SMILES notation for CID 58447889?
The canonical SMILES for CID 58447889 is CCOC(=O)Cc1ccc(O[B]O)cc1.
What is the InChIKey of CID 58447889?
The InChIKey is WSPDEIFOQBXXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BO4/c1-2-14-10(12)7-8-3-5-9(6-4-8)15-11-13/h3-6,13H,2,7H2,1H3.
What are the key properties of CID 58447889?
CID 58447889 has a molecular weight of 207.01 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58447889 is sourced from PubChem (CID 58447889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).