methyl 2-(2-methoxyphenyl)-3-nitrobenzoate

C15H13NO5 — CID 22740443

IUPACmethyl 2-(2-methoxyphenyl)-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1-c1ccccc1OC
InChIInChI=1S/C15H13NO5/c1-20-13-9-4-3-6-10(13)14-11(15(17)21-2)7-5-8-12(14)16(18)19/h3-9H,1-2H3
InChIKeyQCYHHHHOQGEKIE-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-(2-methoxyphenyl)-3-nitrobenzoate

methyl 2-(2-methoxyphenyl)-3-nitrobenzoate (PubChem CID 22740443) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl 2-(2-methoxyphenyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-methoxyphenyl)-3-nitrobenzoate
PubChem CID22740443
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-(2-methoxyphenyl)-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1-c1ccccc1OC
InChIInChI=1S/C15H13NO5/c1-20-13-9-4-3-6-10(13)14-11(15(17)21-2)7-5-8-12(14)16(18)19/h3-9H,1-2H3
InChIKeyQCYHHHHOQGEKIE-UHFFFAOYSA-N
XLogP3.06
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(2-methoxyphenyl)-3-nitrobenzoate 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-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
ethane;methyl 2-methoxybenzoate
CID 178037044
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967
methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635680
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19219294
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxyphenyl)-3-nitrobenzoate?
The IUPAC name of methyl 2-(2-methoxyphenyl)-3-nitrobenzoate (CID 22740443) is methyl 2-(2-methoxyphenyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-(2-methoxyphenyl)-3-nitrobenzoate?
The canonical SMILES for methyl 2-(2-methoxyphenyl)-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1-c1ccccc1OC.
What is the InChIKey of methyl 2-(2-methoxyphenyl)-3-nitrobenzoate?
The InChIKey is QCYHHHHOQGEKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-13-9-4-3-6-10(13)14-11(15(17)21-2)7-5-8-12(14)16(18)19/h3-9H,1-2H3.
What are the key properties of methyl 2-(2-methoxyphenyl)-3-nitrobenzoate?
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate has a molecular weight of 287.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxyphenyl)-3-nitrobenzoate is sourced from PubChem (CID 22740443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).