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

C16H21ClN4O4 — CID 2867573

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1
InChIInChI=1S/C16H21ClN4O4/c17-13-1-2-14(15(11-13)21(23)24)19-5-3-18(4-6-19)12-16(22)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2
InChIKeyWXQAWAJLXUBKQO-UHFFFAOYSA-N
MW368.82 g/mol
LogP1.23
Rot. Bonds4

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

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 2867573) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID2867573
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1
InChIInChI=1S/C16H21ClN4O4/c17-13-1-2-14(15(11-13)21(23)24)19-5-3-18(4-6-19)12-16(22)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2
InChIKeyWXQAWAJLXUBKQO-UHFFFAOYSA-N
XLogP1.23
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone (CID 2867573) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone is O=C(CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is WXQAWAJLXUBKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c17-13-1-2-14(15(11-13)21(23)24)19-5-3-18(4-6-19)12-16(22)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 368.82 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 2867573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).