ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate

C12H15ClN4O4 — CID 13290753

IUPACethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Cl)n2)CC1
InChIInChI=1S/C12H15ClN4O4/c1-2-21-12(18)16-7-5-15(6-8-16)10-4-3-9(17(19)20)11(13)14-10/h3-4H,2,5-8H2,1H3
InChIKeyODIGFXWQXWTTCE-UHFFFAOYSA-N
MW314.73 g/mol
LogP1.92
Rot. Bonds3

About ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate

ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 13290753) has the molecular formula C12H15ClN4O4 and a molecular weight of 314.73 g/mol. Its IUPAC name is ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID13290753
Molecular FormulaC12H15ClN4O4
Molecular Weight314.73 g/mol
Exact Mass314.08
IUPAC Nameethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Cl)n2)CC1
InChIInChI=1S/C12H15ClN4O4/c1-2-21-12(18)16-7-5-15(6-8-16)10-4-3-9(17(19)20)11(13)14-10/h3-4H,2,5-8H2,1H3
InChIKeyODIGFXWQXWTTCE-UHFFFAOYSA-N
XLogP1.92
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 133397615
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 107877548
ethyl 4-(5-bromo-6-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 103915053
ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 670873
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 58638521
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 1481937
ethyl 4-(6-methoxypyridazin-3-yl)piperazine-1-carboxylate
CID 16883423
ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 168526324
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 13290753) is ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Cl)n2)CC1.
What is the InChIKey of ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is ODIGFXWQXWTTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O4/c1-2-21-12(18)16-7-5-15(6-8-16)10-4-3-9(17(19)20)11(13)14-10/h3-4H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 314.73 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 13290753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).