2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C12H14ClN3O3 — CID 3831827

IUPAC2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H14ClN3O3/c13-9-12(17)15-7-5-14(6-8-15)10-1-3-11(4-2-10)16(18)19/h1-4H,5-9H2
InChIKeyQDSRPZLVNAXMTL-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.48
Rot. Bonds3

About 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 3831827) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID3831827
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H14ClN3O3/c13-9-12(17)15-7-5-14(6-8-15)10-1-3-11(4-2-10)16(18)19/h1-4H,5-9H2
InChIKeyQDSRPZLVNAXMTL-UHFFFAOYSA-N
XLogP1.48
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 3831827) is 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is QDSRPZLVNAXMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-9-12(17)15-7-5-14(6-8-15)10-1-3-11(4-2-10)16(18)19/h1-4H,5-9H2.
What are the key properties of 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 283.71 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3831827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).