methyl 1-benzofuran-7-carboxylate;ozone

C10H8O6 — CID 161374548

IUPACmethyl 1-benzofuran-7-carboxylate;ozone
SMILESCOC(=O)c1cccc2ccoc12.O=[O+][O-]
InChIInChI=1S/C10H8O3.O3/c1-12-10(11)8-4-2-3-7-5-6-13-9(7)8;1-3-2/h2-6H,1H3;
InChIKeyVQXBRQKFMBDIFR-UHFFFAOYSA-N
MW224.17 g/mol
LogP1.10
Rot. Bonds1

About methyl 1-benzofuran-7-carboxylate;ozone

methyl 1-benzofuran-7-carboxylate;ozone (PubChem CID 161374548) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is methyl 1-benzofuran-7-carboxylate;ozone.

Molecular Properties

Compound Namemethyl 1-benzofuran-7-carboxylate;ozone
PubChem CID161374548
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Namemethyl 1-benzofuran-7-carboxylate;ozone
SMILESCOC(=O)c1cccc2ccoc12.O=[O+][O-]
InChIInChI=1S/C10H8O3.O3/c1-12-10(11)8-4-2-3-7-5-6-13-9(7)8;1-3-2/h2-6H,1H3;
InChIKeyVQXBRQKFMBDIFR-UHFFFAOYSA-N
XLogP1.10
TPSA90.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 1-benzofuran-7-carboxylate;ozone 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

1-benzofuran-7-carbothioic S-acid
CID 174222320
1-benzofuran-7-yl N,N-dimethylcarbamate
CID 134111675
methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate
CID 178038816
(pyrazine-2-carbonylamino)methyl 1-benzofuran-7-carboxylate
CID 171409896
methyl 2-carbonochloridoyl-1-benzofuran-7-carboxylate
CID 121302859
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
methyl 2-hydroxyfuran-3-carboxylate
CID 137156283
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzofuran-7-carboxylate;ozone?
The IUPAC name of methyl 1-benzofuran-7-carboxylate;ozone (CID 161374548) is methyl 1-benzofuran-7-carboxylate;ozone.
What is the SMILES notation for methyl 1-benzofuran-7-carboxylate;ozone?
The canonical SMILES for methyl 1-benzofuran-7-carboxylate;ozone is COC(=O)c1cccc2ccoc12.O=[O+][O-].
What is the InChIKey of methyl 1-benzofuran-7-carboxylate;ozone?
The InChIKey is VQXBRQKFMBDIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3.O3/c1-12-10(11)8-4-2-3-7-5-6-13-9(7)8;1-3-2/h2-6H,1H3;.
What are the key properties of methyl 1-benzofuran-7-carboxylate;ozone?
methyl 1-benzofuran-7-carboxylate;ozone has a molecular weight of 224.17 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzofuran-7-carboxylate;ozone is sourced from PubChem (CID 161374548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).