1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C15H20ClN3O3 — CID 2917111

IUPAC1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H20ClN3O3/c1-15(2,3)14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16/h4-5,10H,6-9H2,1-3H3
InChIKeySRWWKSLXCLKQKE-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.94
Rot. Bonds2

About 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 2917111) 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]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID2917111
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H20ClN3O3/c1-15(2,3)14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16/h4-5,10H,6-9H2,1-3H3
InChIKeySRWWKSLXCLKQKE-UHFFFAOYSA-N
XLogP2.94
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

1-(2-Chloro-4-nitrophenyl)piperazine
CID 2771331
N-(2-chloro-4-nitrophenyl)-2-pyrrolidin-1-ylacetamide
CID 4966305
1-(2-Chloro-4-nitrophenyl)-4-methylpiperazine
CID 2837294
Piperazine, 1-(3-chlorophenyl)-4-(1-oxobutyl)-
CID 3072306
1-Acetyl-4-(4-nitrophenyl)piperazine
CID 2865149
1-[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 2919767
1-[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 2886337
2-Azepan-1-yl-N-(2-chloro-4-nitro-phenyl)-acetamide
CID 3127752
1-[4-(3-Chlorophenyl)piperazin-1-yl]ethan-1-one
CID 258306
2-Chloro-1-[4-(4-nitrophenyl)piperazin-1-yl]ethan-1-one
CID 3831827
N-[3-Chloro-4-(4-ethyl-piperazin-1-yl)-phenyl]-propionamide
CID 952830
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 1092653

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 2917111) is 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SRWWKSLXCLKQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-15(2,3)14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 325.80 g/mol, XLogP of 2.94, 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 2917111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).