1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone

C11H13ClN4O3 — CID 113345967

IUPAC1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc([N+](=O)[O-])cc(Cl)n2)CC1
InChIInChI=1S/C11H13ClN4O3/c1-8(17)14-2-4-15(5-3-14)11-7-9(16(18)19)6-10(12)13-11/h6-7H,2-5H2,1H3
InChIKeyNVPNGZWRYHWUJJ-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.31
Rot. Bonds2

About 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone

1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 113345967) has the molecular formula C11H13ClN4O3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID113345967
Molecular FormulaC11H13ClN4O3
Molecular Weight284.70 g/mol
Exact Mass284.07
IUPAC Name1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc([N+](=O)[O-])cc(Cl)n2)CC1
InChIInChI=1S/C11H13ClN4O3/c1-8(17)14-2-4-15(5-3-14)11-7-9(16(18)19)6-10(12)13-11/h6-7H,2-5H2,1H3
InChIKeyNVPNGZWRYHWUJJ-UHFFFAOYSA-N
XLogP1.31
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone (CID 113345967) is 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc([N+](=O)[O-])cc(Cl)n2)CC1.
What is the InChIKey of 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is NVPNGZWRYHWUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3/c1-8(17)14-2-4-15(5-3-14)11-7-9(16(18)19)6-10(12)13-11/h6-7H,2-5H2,1H3.
What are the key properties of 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 284.70 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 113345967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).