methyl 4-amino-2-ethoxy-5-nitrobenzoate

C10H12N2O5 — CID 15096751

IUPACmethyl 4-amino-2-ethoxy-5-nitrobenzoate
SMILESCCOc1cc(N)c([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C10H12N2O5/c1-3-17-9-5-7(11)8(12(14)15)4-6(9)10(13)16-2/h4-5H,3,11H2,1-2H3
InChIKeyIJFYCVWWJZYSKY-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.36
Rot. Bonds4

About methyl 4-amino-2-ethoxy-5-nitrobenzoate

methyl 4-amino-2-ethoxy-5-nitrobenzoate (PubChem CID 15096751) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl 4-amino-2-ethoxy-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-ethoxy-5-nitrobenzoate
PubChem CID15096751
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Namemethyl 4-amino-2-ethoxy-5-nitrobenzoate
SMILESCCOc1cc(N)c([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C10H12N2O5/c1-3-17-9-5-7(11)8(12(14)15)4-6(9)10(13)16-2/h4-5H,3,11H2,1-2H3
InChIKeyIJFYCVWWJZYSKY-UHFFFAOYSA-N
XLogP1.36
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
methyl 6-amino-4-ethoxypyridine-3-carboxylate
CID 155437022
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
4-amino-2-methoxy-5-nitrobenzenecarboximidamide
CID 163366548
(4,5-diethoxy-2-nitrophenyl)hydrazine
CID 60920771
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-ethoxy-5-nitrobenzoate?
The IUPAC name of methyl 4-amino-2-ethoxy-5-nitrobenzoate (CID 15096751) is methyl 4-amino-2-ethoxy-5-nitrobenzoate.
What is the SMILES notation for methyl 4-amino-2-ethoxy-5-nitrobenzoate?
The canonical SMILES for methyl 4-amino-2-ethoxy-5-nitrobenzoate is CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 4-amino-2-ethoxy-5-nitrobenzoate?
The InChIKey is IJFYCVWWJZYSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-3-17-9-5-7(11)8(12(14)15)4-6(9)10(13)16-2/h4-5H,3,11H2,1-2H3.
What are the key properties of methyl 4-amino-2-ethoxy-5-nitrobenzoate?
methyl 4-amino-2-ethoxy-5-nitrobenzoate has a molecular weight of 240.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-ethoxy-5-nitrobenzoate is sourced from PubChem (CID 15096751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).