2-nitrooxyethyl formate

C3H5NO5 — CID 14616602

IUPAC2-nitrooxyethyl formate
SMILESO=COCCO[N+](=O)[O-]
InChIInChI=1S/C3H5NO5/c5-3-8-1-2-9-4(6)7/h3H,1-2H2
InChIKeyZRUGJZJVCQNJOS-UHFFFAOYSA-N
MW135.08 g/mol
LogP-0.63
Rot. Bonds5

About 2-nitrooxyethyl formate

2-nitrooxyethyl formate (PubChem CID 14616602) has the molecular formula C3H5NO5 and a molecular weight of 135.08 g/mol. Its IUPAC name is 2-nitrooxyethyl formate.

Molecular Properties

Compound Name2-nitrooxyethyl formate
PubChem CID14616602
Molecular FormulaC3H5NO5
Molecular Weight135.08 g/mol
Exact Mass135.02
IUPAC Name2-nitrooxyethyl formate
SMILESO=COCCO[N+](=O)[O-]
InChIInChI=1S/C3H5NO5/c5-3-8-1-2-9-4(6)7/h3H,1-2H2
InChIKeyZRUGJZJVCQNJOS-UHFFFAOYSA-N
XLogP-0.63
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.08
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitrooxyethyl formate 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-nitrooxyethyl formate?
The IUPAC name of 2-nitrooxyethyl formate (CID 14616602) is 2-nitrooxyethyl formate.
What is the SMILES notation for 2-nitrooxyethyl formate?
The canonical SMILES for 2-nitrooxyethyl formate is O=COCCO[N+](=O)[O-].
What is the InChIKey of 2-nitrooxyethyl formate?
The InChIKey is ZRUGJZJVCQNJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO5/c5-3-8-1-2-9-4(6)7/h3H,1-2H2.
What are the key properties of 2-nitrooxyethyl formate?
2-nitrooxyethyl formate has a molecular weight of 135.08 g/mol, XLogP of -0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl formate is sourced from PubChem (CID 14616602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).