2-(methoxymethyl)-1-methyl-3-nitrobenzene

C9H11NO3 — CID 122651682

IUPAC2-(methoxymethyl)-1-methyl-3-nitrobenzene
SMILESCOCc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO3/c1-7-4-3-5-9(10(11)12)8(7)6-13-2/h3-5H,6H2,1-2H3
InChIKeyIZUNBHDJFCIZMU-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.05
Rot. Bonds3

About 2-(methoxymethyl)-1-methyl-3-nitrobenzene

2-(methoxymethyl)-1-methyl-3-nitrobenzene (PubChem CID 122651682) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(methoxymethyl)-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(methoxymethyl)-1-methyl-3-nitrobenzene
PubChem CID122651682
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(methoxymethyl)-1-methyl-3-nitrobenzene
SMILESCOCc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO3/c1-7-4-3-5-9(10(11)12)8(7)6-13-2/h3-5H,6H2,1-2H3
InChIKeyIZUNBHDJFCIZMU-UHFFFAOYSA-N
XLogP2.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(methoxymethyl)-1-methyl-3-nitrobenzene?
The IUPAC name of 2-(methoxymethyl)-1-methyl-3-nitrobenzene (CID 122651682) is 2-(methoxymethyl)-1-methyl-3-nitrobenzene.
What is the SMILES notation for 2-(methoxymethyl)-1-methyl-3-nitrobenzene?
The canonical SMILES for 2-(methoxymethyl)-1-methyl-3-nitrobenzene is COCc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(methoxymethyl)-1-methyl-3-nitrobenzene?
The InChIKey is IZUNBHDJFCIZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7-4-3-5-9(10(11)12)8(7)6-13-2/h3-5H,6H2,1-2H3.
What are the key properties of 2-(methoxymethyl)-1-methyl-3-nitrobenzene?
2-(methoxymethyl)-1-methyl-3-nitrobenzene has a molecular weight of 181.19 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-1-methyl-3-nitrobenzene is sourced from PubChem (CID 122651682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).