methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate

C13H18N2O6 — CID 177149291

IUPACmethyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
SMILESCOCCOCCNc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6/c1-19-7-8-21-6-5-14-11-4-3-10(13(16)20-2)9-12(11)15(17)18/h3-4,9,14H,5-8H2,1-2H3
InChIKeyQVENUYHTVMBQJM-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.46
Rot. Bonds9

About methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate

methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate (PubChem CID 177149291) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
PubChem CID177149291
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Namemethyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
SMILESCOCCOCCNc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6/c1-19-7-8-21-6-5-14-11-4-3-10(13(16)20-2)9-12(11)15(17)18/h3-4,9,14H,5-8H2,1-2H3
InChIKeyQVENUYHTVMBQJM-UHFFFAOYSA-N
XLogP1.46
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate (CID 177149291) is methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate is COCCOCCNc1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate?
The InChIKey is QVENUYHTVMBQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-19-7-8-21-6-5-14-11-4-3-10(13(16)20-2)9-12(11)15(17)18/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate?
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate has a molecular weight of 298.30 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate is sourced from PubChem (CID 177149291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).