1-methoxyethyl 2-amino-5-nitrobenzoate

C10H12N2O5 — CID 70628050

IUPAC1-methoxyethyl 2-amino-5-nitrobenzoate
SMILESCOC(C)OC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C10H12N2O5/c1-6(16-2)17-10(13)8-5-7(12(14)15)3-4-9(8)11/h3-6H,11H2,1-2H3
InChIKeyXERPWONZFIRWDK-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.33
Rot. Bonds4

About 1-methoxyethyl 2-amino-5-nitrobenzoate

1-methoxyethyl 2-amino-5-nitrobenzoate (PubChem CID 70628050) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-methoxyethyl 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name1-methoxyethyl 2-amino-5-nitrobenzoate
PubChem CID70628050
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name1-methoxyethyl 2-amino-5-nitrobenzoate
SMILESCOC(C)OC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C10H12N2O5/c1-6(16-2)17-10(13)8-5-7(12(14)15)3-4-9(8)11/h3-6H,11H2,1-2H3
InChIKeyXERPWONZFIRWDK-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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'}

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Related Compounds

pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990173
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339021
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339014
potassium 2-amino-5-nitrobenzoate
CID 171152190

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 2-amino-5-nitrobenzoate?
The IUPAC name of 1-methoxyethyl 2-amino-5-nitrobenzoate (CID 70628050) is 1-methoxyethyl 2-amino-5-nitrobenzoate.
What is the SMILES notation for 1-methoxyethyl 2-amino-5-nitrobenzoate?
The canonical SMILES for 1-methoxyethyl 2-amino-5-nitrobenzoate is COC(C)OC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 1-methoxyethyl 2-amino-5-nitrobenzoate?
The InChIKey is XERPWONZFIRWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-6(16-2)17-10(13)8-5-7(12(14)15)3-4-9(8)11/h3-6H,11H2,1-2H3.
What are the key properties of 1-methoxyethyl 2-amino-5-nitrobenzoate?
1-methoxyethyl 2-amino-5-nitrobenzoate has a molecular weight of 240.22 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 2-amino-5-nitrobenzoate is sourced from PubChem (CID 70628050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).