1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one

C15H20ClN3O3 — CID 2919767

IUPAC1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H20ClN3O3/c1-11(2)9-15(20)18-7-5-17(6-8-18)14-4-3-12(19(21)22)10-13(14)16/h3-4,10-11H,5-9H2,1-2H3
InChIKeyUWZNZESRCZDAID-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.94
Rot. Bonds4

About 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one

1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 2919767) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID2919767
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H20ClN3O3/c1-11(2)9-15(20)18-7-5-17(6-8-18)14-4-3-12(19(21)22)10-13(14)16/h3-4,10-11H,5-9H2,1-2H3
InChIKeyUWZNZESRCZDAID-UHFFFAOYSA-N
XLogP2.94
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one (CID 2919767) is 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is UWZNZESRCZDAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-11(2)9-15(20)18-7-5-17(6-8-18)14-4-3-12(19(21)22)10-13(14)16/h3-4,10-11H,5-9H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one?
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 325.80 g/mol, XLogP of 2.94, 4 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]-3-methylbutan-1-one is sourced from PubChem (CID 2919767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).