2-ethoxy-1-methyl-3-nitrobenzene

C9H11NO3 — CID 50998235

IUPAC2-ethoxy-1-methyl-3-nitrobenzene
SMILESCCOc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO3/c1-3-13-9-7(2)5-4-6-8(9)10(11)12/h4-6H,3H2,1-2H3
InChIKeyBZFRQLCKEVHCTC-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.30
Rot. Bonds3

About 2-ethoxy-1-methyl-3-nitrobenzene

2-ethoxy-1-methyl-3-nitrobenzene (PubChem CID 50998235) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-ethoxy-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2-ethoxy-1-methyl-3-nitrobenzene
PubChem CID50998235
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-ethoxy-1-methyl-3-nitrobenzene
SMILESCCOc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO3/c1-3-13-9-7(2)5-4-6-8(9)10(11)12/h4-6H,3H2,1-2H3
InChIKeyBZFRQLCKEVHCTC-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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-ethoxy-1-methyl-3-nitrobenzene?
The IUPAC name of 2-ethoxy-1-methyl-3-nitrobenzene (CID 50998235) is 2-ethoxy-1-methyl-3-nitrobenzene.
What is the SMILES notation for 2-ethoxy-1-methyl-3-nitrobenzene?
The canonical SMILES for 2-ethoxy-1-methyl-3-nitrobenzene is CCOc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-ethoxy-1-methyl-3-nitrobenzene?
The InChIKey is BZFRQLCKEVHCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-13-9-7(2)5-4-6-8(9)10(11)12/h4-6H,3H2,1-2H3.
What are the key properties of 2-ethoxy-1-methyl-3-nitrobenzene?
2-ethoxy-1-methyl-3-nitrobenzene has a molecular weight of 181.19 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-methyl-3-nitrobenzene is sourced from PubChem (CID 50998235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).