ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate

C12H17N5O4 — CID 12919353

IUPACethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O4/c1-2-21-12(18)16-7-5-15(6-8-16)11-9(17(19)20)3-4-10(13)14-11/h3-4H,2,5-8H2,1H3,(H2,13,14)
InChIKeyKOLLAFJZPNUYKT-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.85
Rot. Bonds3

About ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate

ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 12919353) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID12919353
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Nameethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O4/c1-2-21-12(18)16-7-5-15(6-8-16)11-9(17(19)20)3-4-10(13)14-11/h3-4H,2,5-8H2,1H3,(H2,13,14)
InChIKeyKOLLAFJZPNUYKT-UHFFFAOYSA-N
XLogP0.85
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 12919353) is ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(N)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is KOLLAFJZPNUYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-2-21-12(18)16-7-5-15(6-8-16)11-9(17(19)20)3-4-10(13)14-11/h3-4H,2,5-8H2,1H3,(H2,13,14).
What are the key properties of ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 12919353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).