1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride

C14H20Cl3N3O2 — CID 171278399

IUPAC1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)cc1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C14H18ClN3O2.2ClH/c15-11-3-4-13(18(19)20)12(9-11)14(10-1-2-10)17-7-5-16-6-8-17;;/h3-4,9-10,14,16H,1-2,5-8H2;2*1H/t14-;;/m0../s1
InChIKeyQSHKCOPMLLACJS-UTLKBRERSA-N
MW368.69 g/mol
LogP3.45
Rot. Bonds4

About 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride

1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride (PubChem CID 171278399) has the molecular formula C14H20Cl3N3O2 and a molecular weight of 368.69 g/mol. Its IUPAC name is 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
PubChem CID171278399
Molecular FormulaC14H20Cl3N3O2
Molecular Weight368.69 g/mol
Exact Mass367.06
IUPAC Name1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)cc1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C14H18ClN3O2.2ClH/c15-11-3-4-13(18(19)20)12(9-11)14(10-1-2-10)17-7-5-16-6-8-17;;/h3-4,9-10,14,16H,1-2,5-8H2;2*1H/t14-;;/m0../s1
InChIKeyQSHKCOPMLLACJS-UTLKBRERSA-N
XLogP3.45
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.69
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171291034
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254
1-[(S)-cyclopropyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171275931
1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
CID 171279567
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637
1-[(S)-(2-bromo-4-chlorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171276762
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305351

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride (CID 171278399) is 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(Cl)cc1[C@H](C1CC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
The InChIKey is QSHKCOPMLLACJS-UTLKBRERSA-N. The full InChI is InChI=1S/C14H18ClN3O2.2ClH/c15-11-3-4-13(18(19)20)12(9-11)14(10-1-2-10)17-7-5-16-6-8-17;;/h3-4,9-10,14,16H,1-2,5-8H2;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride has a molecular weight of 368.69 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).