N-methoxy-2-nitroethanamine

C3H8N2O3 — CID 19042138

IUPACN-methoxy-2-nitroethanamine
SMILESCONCC[N+](=O)[O-]
InChIInChI=1S/C3H8N2O3/c1-8-4-2-3-5(6)7/h4H,2-3H2,1H3
InChIKeyLXLXHVJSFUIONK-UHFFFAOYSA-N
MW120.11 g/mol
LogP-0.59
Rot. Bonds4

About N-methoxy-2-nitroethanamine

N-methoxy-2-nitroethanamine (PubChem CID 19042138) has the molecular formula C3H8N2O3 and a molecular weight of 120.11 g/mol. Its IUPAC name is N-methoxy-2-nitroethanamine.

Molecular Properties

Compound NameN-methoxy-2-nitroethanamine
PubChem CID19042138
Molecular FormulaC3H8N2O3
Molecular Weight120.11 g/mol
Exact Mass120.05
IUPAC NameN-methoxy-2-nitroethanamine
SMILESCONCC[N+](=O)[O-]
InChIInChI=1S/C3H8N2O3/c1-8-4-2-3-5(6)7/h4H,2-3H2,1H3
InChIKeyLXLXHVJSFUIONK-UHFFFAOYSA-N
XLogP-0.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-methoxy-2-nitroethanamine?
The IUPAC name of N-methoxy-2-nitroethanamine (CID 19042138) is N-methoxy-2-nitroethanamine.
What is the SMILES notation for N-methoxy-2-nitroethanamine?
The canonical SMILES for N-methoxy-2-nitroethanamine is CONCC[N+](=O)[O-].
What is the InChIKey of N-methoxy-2-nitroethanamine?
The InChIKey is LXLXHVJSFUIONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O3/c1-8-4-2-3-5(6)7/h4H,2-3H2,1H3.
What are the key properties of N-methoxy-2-nitroethanamine?
N-methoxy-2-nitroethanamine has a molecular weight of 120.11 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2-nitroethanamine is sourced from PubChem (CID 19042138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).