ethyl 2,5-dimethoxy-4-nitrobenzoate

C11H13NO6 — CID 53419339

IUPACethyl 2,5-dimethoxy-4-nitrobenzoate
SMILESCCOC(=O)c1cc(OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13NO6/c1-4-18-11(13)7-5-10(17-3)8(12(14)15)6-9(7)16-2/h5-6H,4H2,1-3H3
InChIKeyGKXUCJSHAMOYEY-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.79
Rot. Bonds5

About ethyl 2,5-dimethoxy-4-nitrobenzoate

ethyl 2,5-dimethoxy-4-nitrobenzoate (PubChem CID 53419339) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is ethyl 2,5-dimethoxy-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2,5-dimethoxy-4-nitrobenzoate
PubChem CID53419339
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Nameethyl 2,5-dimethoxy-4-nitrobenzoate
SMILESCCOC(=O)c1cc(OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13NO6/c1-4-18-11(13)7-5-10(17-3)8(12(14)15)6-9(7)16-2/h5-6H,4H2,1-3H3
InChIKeyGKXUCJSHAMOYEY-UHFFFAOYSA-N
XLogP1.79
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate
CID 50879094
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 50879139
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate
CID 22222573
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666255

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethoxy-4-nitrobenzoate?
The IUPAC name of ethyl 2,5-dimethoxy-4-nitrobenzoate (CID 53419339) is ethyl 2,5-dimethoxy-4-nitrobenzoate.
What is the SMILES notation for ethyl 2,5-dimethoxy-4-nitrobenzoate?
The canonical SMILES for ethyl 2,5-dimethoxy-4-nitrobenzoate is CCOC(=O)c1cc(OC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of ethyl 2,5-dimethoxy-4-nitrobenzoate?
The InChIKey is GKXUCJSHAMOYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-4-18-11(13)7-5-10(17-3)8(12(14)15)6-9(7)16-2/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dimethoxy-4-nitrobenzoate?
ethyl 2,5-dimethoxy-4-nitrobenzoate has a molecular weight of 255.23 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethoxy-4-nitrobenzoate is sourced from PubChem (CID 53419339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).