CID 58539714

C9H10BO4 — CID 58539714

IUPAC—
SMILESCOC(=O)Cc1cccc(O[B]O)c1
InChIInChI=1S/C9H10BO4/c1-13-9(11)6-7-3-2-4-8(5-7)14-10-12/h2-5,12H,6H2,1H3
InChIKeyFAVNRFUMJHHOFP-UHFFFAOYSA-N
MW192.99 g/mol
LogP0.31
Rot. Bonds4

About CID 58539714

CID 58539714 (PubChem CID 58539714) has the molecular formula C9H10BO4 and a molecular weight of 192.99 g/mol.

Molecular Properties

Compound NameCID 58539714
PubChem CID58539714
Molecular FormulaC9H10BO4
Molecular Weight192.99 g/mol
Exact Mass193.07
IUPAC Name—
SMILESCOC(=O)Cc1cccc(O[B]O)c1
InChIInChI=1S/C9H10BO4/c1-13-9(11)6-7-3-2-4-8(5-7)14-10-12/h2-5,12H,6H2,1H3
InChIKeyFAVNRFUMJHHOFP-UHFFFAOYSA-N
XLogP0.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.99
LogP ≤ 50.31
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

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methyl 2-(3-propylphenyl)acetate
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CID 87916986
CID 172801156
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methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
CID 69075658
CID 69075658
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
CID 163670112
methyl 2-[3-(2-bromoacetyl)phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of CID 58539714?
The IUPAC name of CID 58539714 (CID 58539714) is not available.
What is the SMILES notation for CID 58539714?
The canonical SMILES for CID 58539714 is COC(=O)Cc1cccc(O[B]O)c1.
What is the InChIKey of CID 58539714?
The InChIKey is FAVNRFUMJHHOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BO4/c1-13-9(11)6-7-3-2-4-8(5-7)14-10-12/h2-5,12H,6H2,1H3.
What are the key properties of CID 58539714?
CID 58539714 has a molecular weight of 192.99 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58539714 is sourced from PubChem (CID 58539714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).