1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine

C13H16Br2ClN3O2 — CID 121004264

IUPAC1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CC(Br)CBr)CC2)c(Cl)c1
InChIInChI=1S/C13H16Br2ClN3O2/c14-8-10(15)9-17-3-5-18(6-4-17)13-2-1-11(19(20)21)7-12(13)16/h1-2,7,10H,3-6,8-9H2
InChIKeyZXLWRCKHCJCTJC-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.53
Rot. Bonds5

About 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine

1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine (PubChem CID 121004264) has the molecular formula C13H16Br2ClN3O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine
PubChem CID121004264
Molecular FormulaC13H16Br2ClN3O2
Molecular Weight441.55 g/mol
Exact Mass438.93
IUPAC Name1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CC(Br)CBr)CC2)c(Cl)c1
InChIInChI=1S/C13H16Br2ClN3O2/c14-8-10(15)9-17-3-5-18(6-4-17)13-2-1-11(19(20)21)7-12(13)16/h1-2,7,10H,3-6,8-9H2
InChIKeyZXLWRCKHCJCTJC-UHFFFAOYSA-N
XLogP3.53
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.53
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': 'alkyl_halide', '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

1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine (CID 121004264) is 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(CC(Br)CBr)CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine?
The InChIKey is ZXLWRCKHCJCTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClN3O2/c14-8-10(15)9-17-3-5-18(6-4-17)13-2-1-11(19(20)21)7-12(13)16/h1-2,7,10H,3-6,8-9H2.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine?
1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine has a molecular weight of 441.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine is sourced from PubChem (CID 121004264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).