2-nitroethoxymethylbenzene

C9H11NO3 — CID 10678963

IUPAC2-nitroethoxymethylbenzene
SMILESO=[N+]([O-])CCOCc1ccccc1
InChIInChI=1S/C9H11NO3/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeySKOWTVRPDRCFSN-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.48
Rot. Bonds5

About 2-nitroethoxymethylbenzene

2-nitroethoxymethylbenzene (PubChem CID 10678963) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-nitroethoxymethylbenzene.

Molecular Properties

Compound Name2-nitroethoxymethylbenzene
PubChem CID10678963
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-nitroethoxymethylbenzene
SMILESO=[N+]([O-])CCOCc1ccccc1
InChIInChI=1S/C9H11NO3/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeySKOWTVRPDRCFSN-UHFFFAOYSA-N
XLogP1.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-nitroethoxymethylbenzene?
The IUPAC name of 2-nitroethoxymethylbenzene (CID 10678963) is 2-nitroethoxymethylbenzene.
What is the SMILES notation for 2-nitroethoxymethylbenzene?
The canonical SMILES for 2-nitroethoxymethylbenzene is O=[N+]([O-])CCOCc1ccccc1.
What is the InChIKey of 2-nitroethoxymethylbenzene?
The InChIKey is SKOWTVRPDRCFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2-nitroethoxymethylbenzene?
2-nitroethoxymethylbenzene has a molecular weight of 181.19 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethoxymethylbenzene is sourced from PubChem (CID 10678963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).