methyl 3,4-dimethoxy-2-nitrobenzoate

C10H11NO6 — CID 3018264

IUPACmethyl 3,4-dimethoxy-2-nitrobenzoate
SMILESCOC(=O)c1ccc(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-15-7-5-4-6(10(12)17-3)8(11(13)14)9(7)16-2/h4-5H,1-3H3
InChIKeyZGIUTJWCSIHWGS-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.40
Rot. Bonds4

About methyl 3,4-dimethoxy-2-nitrobenzoate

methyl 3,4-dimethoxy-2-nitrobenzoate (PubChem CID 3018264) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is methyl 3,4-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3,4-dimethoxy-2-nitrobenzoate
PubChem CID3018264
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Namemethyl 3,4-dimethoxy-2-nitrobenzoate
SMILESCOC(=O)c1ccc(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-15-7-5-4-6(10(12)17-3)8(11(13)14)9(7)16-2/h4-5H,1-3H3
InChIKeyZGIUTJWCSIHWGS-UHFFFAOYSA-N
XLogP1.40
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethoxy-2-nitrobenzoate?
The IUPAC name of methyl 3,4-dimethoxy-2-nitrobenzoate (CID 3018264) is methyl 3,4-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for methyl 3,4-dimethoxy-2-nitrobenzoate?
The canonical SMILES for methyl 3,4-dimethoxy-2-nitrobenzoate is COC(=O)c1ccc(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 3,4-dimethoxy-2-nitrobenzoate?
The InChIKey is ZGIUTJWCSIHWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-15-7-5-4-6(10(12)17-3)8(11(13)14)9(7)16-2/h4-5H,1-3H3.
What are the key properties of methyl 3,4-dimethoxy-2-nitrobenzoate?
methyl 3,4-dimethoxy-2-nitrobenzoate has a molecular weight of 241.20 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 3018264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).