(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium

C11H15ClN3O2+ — CID 7070875

IUPAC(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
SMILESC[C@@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CC[NH2+]1
InChIInChI=1S/C11H14ClN3O2/c1-8-7-14(5-4-13-8)10-3-2-9(12)6-11(10)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3/p+1/t8-/m1/s1
InChIKeyGIRKMKZFBUAZMN-MRVPVSSYSA-O
MW256.71 g/mol
LogP1.02
Rot. Bonds2

About (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium

(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium (PubChem CID 7070875) has the molecular formula C11H15ClN3O2+ and a molecular weight of 256.71 g/mol. Its IUPAC name is (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium.

Molecular Properties

Compound Name(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
PubChem CID7070875
Molecular FormulaC11H15ClN3O2+
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
SMILESC[C@@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CC[NH2+]1
InChIInChI=1S/C11H14ClN3O2/c1-8-7-14(5-4-13-8)10-3-2-9(12)6-11(10)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3/p+1/t8-/m1/s1
InChIKeyGIRKMKZFBUAZMN-MRVPVSSYSA-O
XLogP1.02
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
CID 5055951
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766
[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7283234
2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 66667300
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium?
The IUPAC name of (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium (CID 7070875) is (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium.
What is the SMILES notation for (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium?
The canonical SMILES for (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium is C[C@@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CC[NH2+]1.
What is the InChIKey of (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium?
The InChIKey is GIRKMKZFBUAZMN-MRVPVSSYSA-O. The full InChI is InChI=1S/C11H14ClN3O2/c1-8-7-14(5-4-13-8)10-3-2-9(12)6-11(10)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3/p+1/t8-/m1/s1.
What are the key properties of (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium?
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium has a molecular weight of 256.71 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium is sourced from PubChem (CID 7070875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).