1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine

C15H20ClN3O2 — CID 171278382

IUPAC1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C15H20ClN3O2/c1-11(2)9-14(18-7-5-17-6-8-18)12-3-4-13(16)15(10-12)19(20)21/h3-4,10,14,17H,1,5-9H2,2H3/t14-/m0/s1
InChIKeyFMDKMWUBRGKOJC-AWEZNQCLSA-N
MW309.80 g/mol
LogP3.16
Rot. Bonds5

About 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine

1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171278382) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171278382
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C15H20ClN3O2/c1-11(2)9-14(18-7-5-17-6-8-18)12-3-4-13(16)15(10-12)19(20)21/h3-4,10,14,17H,1,5-9H2,2H3/t14-/m0/s1
InChIKeyFMDKMWUBRGKOJC-AWEZNQCLSA-N
XLogP3.16
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.16
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-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
(2R)-2-(4-chloro-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183496
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
CID 171274238
(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189608
1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309176
1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171291291
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279192
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1S)-1-(4-chloro-3-nitrophenyl)prop-2-enyl]piperazine
CID 171278348

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine (CID 171278382) is 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is FMDKMWUBRGKOJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-11(2)9-14(18-7-5-17-6-8-18)12-3-4-13(16)15(10-12)19(20)21/h3-4,10,14,17H,1,5-9H2,2H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 309.80 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171278382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).