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

C12H14ClN3O3 — CID 2887588

IUPAC1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C12H14ClN3O3/c1-9(17)14-4-6-15(7-5-14)12-3-2-10(16(18)19)8-11(12)13/h2-3,8H,4-7H2,1H3
InChIKeyOFCJTLZYBAMNSC-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.92
Rot. Bonds2

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

1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2887588) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2887588
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C12H14ClN3O3/c1-9(17)14-4-6-15(7-5-14)12-3-2-10(16(18)19)8-11(12)13/h2-3,8H,4-7H2,1H3
InChIKeyOFCJTLZYBAMNSC-UHFFFAOYSA-N
XLogP1.92
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.92
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
2-chloro-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2972121
(3-chloro-1-benzothiophen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2892825

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone (CID 2887588) is 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is OFCJTLZYBAMNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-9(17)14-4-6-15(7-5-14)12-3-2-10(16(18)19)8-11(12)13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 283.71 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2887588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).