1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene

C10H13NO5 — CID 2226987

IUPAC1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene
SMILESCOCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5/c1-14-6-7-4-9(15-2)10(16-3)5-8(7)11(12)13/h4-5H,6H2,1-3H3
InChIKeyROMCGRIODBQANN-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.76
Rot. Bonds5

About 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene

1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene (PubChem CID 2226987) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene
PubChem CID2226987
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene
SMILESCOCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5/c1-14-6-7-4-9(15-2)10(16-3)5-8(7)11(12)13/h4-5H,6H2,1-3H3
InChIKeyROMCGRIODBQANN-UHFFFAOYSA-N
XLogP1.76
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene?
The IUPAC name of 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene (CID 2226987) is 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene.
What is the SMILES notation for 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene?
The canonical SMILES for 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene is COCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene?
The InChIKey is ROMCGRIODBQANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-14-6-7-4-9(15-2)10(16-3)5-8(7)11(12)13/h4-5H,6H2,1-3H3.
What are the key properties of 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene?
1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene has a molecular weight of 227.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-(methoxymethyl)-5-nitrobenzene is sourced from PubChem (CID 2226987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).