methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate

C14H19NO8 — CID 66890297

IUPACmethyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
SMILESCOCCOc1cc([N+](=O)[O-])cc(C(=O)OC)c1OCCOC
InChIInChI=1S/C14H19NO8/c1-19-4-6-22-12-9-10(15(17)18)8-11(14(16)21-3)13(12)23-7-5-20-2/h8-9H,4-7H2,1-3H3
InChIKeyLEJNFVGYVIEAHA-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.43
Rot. Bonds10

About methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate

methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate (PubChem CID 66890297) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
PubChem CID66890297
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Namemethyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
SMILESCOCCOc1cc([N+](=O)[O-])cc(C(=O)OC)c1OCCOC
InChIInChI=1S/C14H19NO8/c1-19-4-6-22-12-9-10(15(17)18)8-11(14(16)21-3)13(12)23-7-5-20-2/h8-9H,4-7H2,1-3H3
InChIKeyLEJNFVGYVIEAHA-UHFFFAOYSA-N
XLogP1.43
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline
CID 161328299
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
methyl 2-methoxy-4-nitrobenzoate
CID 10798535

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate?
The IUPAC name of methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate (CID 66890297) is methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate.
What is the SMILES notation for methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate?
The canonical SMILES for methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate is COCCOc1cc([N+](=O)[O-])cc(C(=O)OC)c1OCCOC.
What is the InChIKey of methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate?
The InChIKey is LEJNFVGYVIEAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO8/c1-19-4-6-22-12-9-10(15(17)18)8-11(14(16)21-3)13(12)23-7-5-20-2/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate?
methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate has a molecular weight of 329.31 g/mol, XLogP of 1.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate is sourced from PubChem (CID 66890297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).