CID 89246806

C11H11BO3 — CID 89246806

IUPAC—
SMILES[B]CC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C11H11BO3/c1-2-15-11(14)9-6-4-3-5-8(9)10(13)7-12/h3-6H,2,7H2,1H3
InChIKeyZOQUGYJNDORBEE-UHFFFAOYSA-N
MW202.02 g/mol
LogP1.63
Rot. Bonds4

About CID 89246806

CID 89246806 (PubChem CID 89246806) has the molecular formula C11H11BO3 and a molecular weight of 202.02 g/mol.

Molecular Properties

Compound NameCID 89246806
PubChem CID89246806
Molecular FormulaC11H11BO3
Molecular Weight202.02 g/mol
Exact Mass202.08
IUPAC Name—
SMILES[B]CC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C11H11BO3/c1-2-15-11(14)9-6-4-3-5-8(9)10(13)7-12/h3-6H,2,7H2,1H3
InChIKeyZOQUGYJNDORBEE-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.02
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-aminoacetyl)benzoate
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barium(2+);2-ethoxycarbonylbenzoic acid;hydride
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diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
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diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
CID 88907825
CID 88907825
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120

Frequently Asked Questions

What is the IUPAC name of CID 89246806?
The IUPAC name of CID 89246806 (CID 89246806) is not available.
What is the SMILES notation for CID 89246806?
The canonical SMILES for CID 89246806 is [B]CC(=O)c1ccccc1C(=O)OCC.
What is the InChIKey of CID 89246806?
The InChIKey is ZOQUGYJNDORBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BO3/c1-2-15-11(14)9-6-4-3-5-8(9)10(13)7-12/h3-6H,2,7H2,1H3.
What are the key properties of CID 89246806?
CID 89246806 has a molecular weight of 202.02 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89246806 is sourced from PubChem (CID 89246806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).