methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate

C12H15NO7 — CID 58222805

IUPACmethyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
SMILESCOCCOCOc1c(C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO7/c1-17-6-7-19-8-20-11-9(12(14)18-2)4-3-5-10(11)13(15)16/h3-5H,6-8H2,1-2H3
InChIKeyHZEPNQCDMVBZMF-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.38
Rot. Bonds8

About methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate

methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate (PubChem CID 58222805) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
PubChem CID58222805
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namemethyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
SMILESCOCCOCOc1c(C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO7/c1-17-6-7-19-8-20-11-9(12(14)18-2)4-3-5-10(11)13(15)16/h3-5H,6-8H2,1-2H3
InChIKeyHZEPNQCDMVBZMF-UHFFFAOYSA-N
XLogP1.38
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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CID 67071913
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
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2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
N-(methoxymethoxy)-2-methyl-3-nitrobenzamide
CID 110495565
chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate
CID 139183249
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
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methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate?
The IUPAC name of methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate (CID 58222805) is methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate?
The canonical SMILES for methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate is COCCOCOc1c(C(=O)OC)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate?
The InChIKey is HZEPNQCDMVBZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7/c1-17-6-7-19-8-20-11-9(12(14)18-2)4-3-5-10(11)13(15)16/h3-5H,6-8H2,1-2H3.
What are the key properties of methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate?
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate has a molecular weight of 285.25 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate is sourced from PubChem (CID 58222805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).