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

C14H18ClN3O3 — CID 2880420

IUPAC1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-2-3-14(19)17-8-6-16(7-9-17)13-5-4-11(18(20)21)10-12(13)15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyVMBBDUPVFHBAIL-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.70
Rot. Bonds4

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

1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one (PubChem CID 2880420) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one
PubChem CID2880420
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-2-3-14(19)17-8-6-16(7-9-17)13-5-4-11(18(20)21)10-12(13)15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyVMBBDUPVFHBAIL-UHFFFAOYSA-N
XLogP2.70
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.70
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]butan-1-one?
The IUPAC name of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one (CID 2880420) is 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is VMBBDUPVFHBAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-3-14(19)17-8-6-16(7-9-17)13-5-4-11(18(20)21)10-12(13)15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one?
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 311.77 g/mol, XLogP of 2.70, 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]butan-1-one is sourced from PubChem (CID 2880420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).