methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate

C12H15NO7 — CID 68655156

IUPACmethyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(OC)c(OC(C)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO7/c1-7(17-2)20-11-6-9(13(15)16)8(12(14)19-4)5-10(11)18-3/h5-7H,1-4H3
InChIKeyOVNPPYVDCUSRTA-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.76
Rot. Bonds6

About methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate

methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate (PubChem CID 68655156) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
PubChem CID68655156
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namemethyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(OC)c(OC(C)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO7/c1-7(17-2)20-11-6-9(13(15)16)8(12(14)19-4)5-10(11)18-3/h5-7H,1-4H3
InChIKeyOVNPPYVDCUSRTA-UHFFFAOYSA-N
XLogP1.76
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-methoxy-4-(1-methoxyethoxy)-2-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

methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate
CID 158112474
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2400855
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1351875
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7291655
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate?
The IUPAC name of methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate (CID 68655156) is methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate?
The canonical SMILES for methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate is COC(=O)c1cc(OC)c(OC(C)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate?
The InChIKey is OVNPPYVDCUSRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7/c1-7(17-2)20-11-6-9(13(15)16)8(12(14)19-4)5-10(11)18-3/h5-7H,1-4H3.
What are the key properties of methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate?
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate has a molecular weight of 285.25 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate is sourced from PubChem (CID 68655156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).