3-nitro-1-propan-2-ylazetidine

C6H12N2O2 — CID 67965013

IUPAC3-nitro-1-propan-2-ylazetidine
SMILESCC(C)N1CC([N+](=O)[O-])C1
InChIInChI=1S/C6H12N2O2/c1-5(2)7-3-6(4-7)8(9)10/h5-6H,3-4H2,1-2H3
InChIKeyNIYQMJCFWKRDMW-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.36
Rot. Bonds2

About 3-nitro-1-propan-2-ylazetidine

3-nitro-1-propan-2-ylazetidine (PubChem CID 67965013) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-nitro-1-propan-2-ylazetidine.

Molecular Properties

Compound Name3-nitro-1-propan-2-ylazetidine
PubChem CID67965013
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name3-nitro-1-propan-2-ylazetidine
SMILESCC(C)N1CC([N+](=O)[O-])C1
InChIInChI=1S/C6H12N2O2/c1-5(2)7-3-6(4-7)8(9)10/h5-6H,3-4H2,1-2H3
InChIKeyNIYQMJCFWKRDMW-UHFFFAOYSA-N
XLogP0.36
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-propan-2-ylazetidine?
The IUPAC name of 3-nitro-1-propan-2-ylazetidine (CID 67965013) is 3-nitro-1-propan-2-ylazetidine.
What is the SMILES notation for 3-nitro-1-propan-2-ylazetidine?
The canonical SMILES for 3-nitro-1-propan-2-ylazetidine is CC(C)N1CC([N+](=O)[O-])C1.
What is the InChIKey of 3-nitro-1-propan-2-ylazetidine?
The InChIKey is NIYQMJCFWKRDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-5(2)7-3-6(4-7)8(9)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-nitro-1-propan-2-ylazetidine?
3-nitro-1-propan-2-ylazetidine has a molecular weight of 144.17 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-propan-2-ylazetidine is sourced from PubChem (CID 67965013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).