(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine

C12H15BrClN3O2 — CID 137377429

IUPAC(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine
SMILESC[C@H]1CN(c2cc(Cl)c(Br)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C12H15BrClN3O2/c1-8-7-16(4-3-15(8)2)11-6-10(14)9(13)5-12(11)17(18)19/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyWANVLAVLNSLAJT-QMMMGPOBSA-N
MW348.63 g/mol
LogP3.15
Rot. Bonds2

About (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine

(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine (PubChem CID 137377429) has the molecular formula C12H15BrClN3O2 and a molecular weight of 348.63 g/mol. Its IUPAC name is (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine.

Molecular Properties

Compound Name(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine
PubChem CID137377429
Molecular FormulaC12H15BrClN3O2
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC Name(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine
SMILESC[C@H]1CN(c2cc(Cl)c(Br)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C12H15BrClN3O2/c1-8-7-16(4-3-15(8)2)11-6-10(14)9(13)5-12(11)17(18)19/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyWANVLAVLNSLAJT-QMMMGPOBSA-N
XLogP3.15
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 53.15
H-Bond Donors ≤ 50
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

4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374
3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 63620581
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
1-(4-bromo-5-chloro-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703244
7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 54792404
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728
N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine
CID 169052129
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 66110101
1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine?
The IUPAC name of (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine (CID 137377429) is (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine.
What is the SMILES notation for (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine?
The canonical SMILES for (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine is C[C@H]1CN(c2cc(Cl)c(Br)cc2[N+](=O)[O-])CCN1C.
What is the InChIKey of (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine?
The InChIKey is WANVLAVLNSLAJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15BrClN3O2/c1-8-7-16(4-3-15(8)2)11-6-10(14)9(13)5-12(11)17(18)19/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine?
(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine has a molecular weight of 348.63 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine is sourced from PubChem (CID 137377429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).