1-(2-nitroethyl)aziridine

C4H8N2O2 — CID 163810957

IUPAC1-(2-nitroethyl)aziridine
SMILESO=[N+]([O-])CCN1CC1
InChIInChI=1S/C4H8N2O2/c7-6(8)4-3-5-1-2-5/h1-4H2
InChIKeyNNEQAKBROMAJTP-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.42
Rot. Bonds3

About 1-(2-nitroethyl)aziridine

1-(2-nitroethyl)aziridine (PubChem CID 163810957) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is 1-(2-nitroethyl)aziridine.

Molecular Properties

Compound Name1-(2-nitroethyl)aziridine
PubChem CID163810957
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name1-(2-nitroethyl)aziridine
SMILESO=[N+]([O-])CCN1CC1
InChIInChI=1S/C4H8N2O2/c7-6(8)4-3-5-1-2-5/h1-4H2
InChIKeyNNEQAKBROMAJTP-UHFFFAOYSA-N
XLogP-0.42
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.42
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroethyl)aziridine?
The IUPAC name of 1-(2-nitroethyl)aziridine (CID 163810957) is 1-(2-nitroethyl)aziridine.
What is the SMILES notation for 1-(2-nitroethyl)aziridine?
The canonical SMILES for 1-(2-nitroethyl)aziridine is O=[N+]([O-])CCN1CC1.
What is the InChIKey of 1-(2-nitroethyl)aziridine?
The InChIKey is NNEQAKBROMAJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2/c7-6(8)4-3-5-1-2-5/h1-4H2.
What are the key properties of 1-(2-nitroethyl)aziridine?
1-(2-nitroethyl)aziridine has a molecular weight of 116.12 g/mol, XLogP of -0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroethyl)aziridine is sourced from PubChem (CID 163810957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).