1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one

C16H22ClN3O3 — CID 2958691

IUPAC1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22ClN3O3/c1-2-3-4-8-15(21)18-9-11-19(12-10-18)16-13(17)6-5-7-14(16)20(22)23/h5-7H,2-4,8-12H2,1H3
InChIKeyFSZJLQSVZXZPLE-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.48
Rot. Bonds6

About 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one

1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one (PubChem CID 2958691) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one
PubChem CID2958691
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22ClN3O3/c1-2-3-4-8-15(21)18-9-11-19(12-10-18)16-13(17)6-5-7-14(16)20(22)23/h5-7H,2-4,8-12H2,1H3
InChIKeyFSZJLQSVZXZPLE-UHFFFAOYSA-N
XLogP3.48
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one 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-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 19631259
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
4-(2-chloro-6-nitrophenyl)-1,4-thiazinane 1-oxide
CID 163241609
2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 23097126
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
4,4-dichloro-1-(2-chloro-6-nitrophenyl)piperidine
CID 137333212
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 22778376
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
1-(2-chloro-6-nitrophenyl)-4,4-difluoropiperidine
CID 163241693
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one (CID 2958691) is 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one?
The InChIKey is FSZJLQSVZXZPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-2-3-4-8-15(21)18-9-11-19(12-10-18)16-13(17)6-5-7-14(16)20(22)23/h5-7H,2-4,8-12H2,1H3.
What are the key properties of 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one?
1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one has a molecular weight of 339.82 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 2958691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).