CID 88581789

C6H7BO3 — CID 88581789

IUPAC—
SMILES[B]C1=CC(C(=O)OC)CO1
InChIInChI=1S/C6H7BO3/c1-9-6(8)4-2-5(7)10-3-4/h2,4H,3H2,1H3
InChIKeyRADOZFWGHWCUKN-UHFFFAOYSA-N
MW137.93 g/mol
LogP-0.18
Rot. Bonds1

About CID 88581789

CID 88581789 (PubChem CID 88581789) has the molecular formula C6H7BO3 and a molecular weight of 137.93 g/mol.

Molecular Properties

Compound NameCID 88581789
PubChem CID88581789
Molecular FormulaC6H7BO3
Molecular Weight137.93 g/mol
Exact Mass138.05
IUPAC Name—
SMILES[B]C1=CC(C(=O)OC)CO1
InChIInChI=1S/C6H7BO3/c1-9-6(8)4-2-5(7)10-3-4/h2,4H,3H2,1H3
InChIKeyRADOZFWGHWCUKN-UHFFFAOYSA-N
XLogP-0.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.93
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 88581789 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxycarbonyl-2,3-dihydrofuran-5-sulfinate
CID 154662073
methyl 3-formylcyclobut-2-ene-1-carboxylate
CID 171034915
methyl (4R)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 98048885
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
methyl (1S)-4-aminocyclopent-2-ene-1-carboxylate
CID 89349898
methyl 4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
CID 18538082
dimethyl 5-methylcyclohexa-1,5-diene-1,3-dicarboxylate
CID 158390724
methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate
CID 163910502
methyl (1R)-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
CID 102330651
methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 149128218
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl (4R)-4-methylcyclopent-2-ene-1-carboxylate
CID 134358359

Frequently Asked Questions

What is the IUPAC name of CID 88581789?
The IUPAC name of CID 88581789 (CID 88581789) is not available.
What is the SMILES notation for CID 88581789?
The canonical SMILES for CID 88581789 is [B]C1=CC(C(=O)OC)CO1.
What is the InChIKey of CID 88581789?
The InChIKey is RADOZFWGHWCUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO3/c1-9-6(8)4-2-5(7)10-3-4/h2,4H,3H2,1H3.
What are the key properties of CID 88581789?
CID 88581789 has a molecular weight of 137.93 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88581789 is sourced from PubChem (CID 88581789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).