2-nitro-1-piperidin-1-ylethanone

C7H12N2O3 — CID 12624440

IUPAC2-nitro-1-piperidin-1-ylethanone
SMILESO=C(C[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C7H12N2O3/c10-7(6-9(11)12)8-4-2-1-3-5-8/h1-6H2
InChIKeyMCNDVTWIGDQNLJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.28
Rot. Bonds2

About 2-nitro-1-piperidin-1-ylethanone

2-nitro-1-piperidin-1-ylethanone (PubChem CID 12624440) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-nitro-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-nitro-1-piperidin-1-ylethanone
PubChem CID12624440
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name2-nitro-1-piperidin-1-ylethanone
SMILESO=C(C[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C7H12N2O3/c10-7(6-9(11)12)8-4-2-1-3-5-8/h1-6H2
InChIKeyMCNDVTWIGDQNLJ-UHFFFAOYSA-N
XLogP0.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.28
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 2-nitro-1-piperidin-1-ylethanone?
The IUPAC name of 2-nitro-1-piperidin-1-ylethanone (CID 12624440) is 2-nitro-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-nitro-1-piperidin-1-ylethanone?
The canonical SMILES for 2-nitro-1-piperidin-1-ylethanone is O=C(C[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of 2-nitro-1-piperidin-1-ylethanone?
The InChIKey is MCNDVTWIGDQNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c10-7(6-9(11)12)8-4-2-1-3-5-8/h1-6H2.
What are the key properties of 2-nitro-1-piperidin-1-ylethanone?
2-nitro-1-piperidin-1-ylethanone has a molecular weight of 172.18 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-piperidin-1-ylethanone is sourced from PubChem (CID 12624440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).