2-nitrosoethoxymethylbenzene

C9H11NO2 — CID 90755443

IUPAC2-nitrosoethoxymethylbenzene
SMILESO=NCCOCc1ccccc1
InChIInChI=1S/C9H11NO2/c11-10-6-7-12-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyIGERFQXDZYHZNP-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.97
Rot. Bonds5

About 2-nitrosoethoxymethylbenzene

2-nitrosoethoxymethylbenzene (PubChem CID 90755443) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-nitrosoethoxymethylbenzene.

Molecular Properties

Compound Name2-nitrosoethoxymethylbenzene
PubChem CID90755443
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-nitrosoethoxymethylbenzene
SMILESO=NCCOCc1ccccc1
InChIInChI=1S/C9H11NO2/c11-10-6-7-12-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyIGERFQXDZYHZNP-UHFFFAOYSA-N
XLogP1.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-nitrosoethoxymethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitrosoethoxymethylbenzene?
The IUPAC name of 2-nitrosoethoxymethylbenzene (CID 90755443) is 2-nitrosoethoxymethylbenzene.
What is the SMILES notation for 2-nitrosoethoxymethylbenzene?
The canonical SMILES for 2-nitrosoethoxymethylbenzene is O=NCCOCc1ccccc1.
What is the InChIKey of 2-nitrosoethoxymethylbenzene?
The InChIKey is IGERFQXDZYHZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-10-6-7-12-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2-nitrosoethoxymethylbenzene?
2-nitrosoethoxymethylbenzene has a molecular weight of 165.19 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosoethoxymethylbenzene is sourced from PubChem (CID 90755443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).