1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

C15H22Cl3N3O2 — CID 171291291

IUPAC1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20ClN3O2.2ClH/c1-11(2)9-15(18-7-5-17-6-8-18)13-10-12(19(20)21)3-4-14(13)16;;/h3-4,10,15,17H,1,5-9H2,2H3;2*1H/t15-;;/m1../s1
InChIKeyFNFZTGDNPFRZIR-QCUBGVIVSA-N
MW382.72 g/mol
LogP4.00
Rot. Bonds5

About 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171291291) has the molecular formula C15H22Cl3N3O2 and a molecular weight of 382.72 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171291291
Molecular FormulaC15H22Cl3N3O2
Molecular Weight382.72 g/mol
Exact Mass381.08
IUPAC Name1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20ClN3O2.2ClH/c1-11(2)9-15(18-7-5-17-6-8-18)13-10-12(19(20)21)3-4-14(13)16;;/h3-4,10,15,17H,1,5-9H2,2H3;2*1H/t15-;;/m1../s1
InChIKeyFNFZTGDNPFRZIR-QCUBGVIVSA-N
XLogP4.00
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.72
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302783
(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306863
1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
CID 171309205
1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171278382
1-[(1R)-1-(2-chloro-5-nitrophenyl)-2-cyclopropylethyl]piperazine
CID 171291282
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292792
2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300953
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
CID 171299193
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305743

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171291291) is 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@H](c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is FNFZTGDNPFRZIR-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H20ClN3O2.2ClH/c1-11(2)9-15(18-7-5-17-6-8-18)13-10-12(19(20)21)3-4-14(13)16;;/h3-4,10,15,17H,1,5-9H2,2H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 382.72 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).