2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline

C11H14BrClN4O2 — CID 50881285

IUPAC2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline
SMILESCN1CCN(c2c([N+](=O)[O-])cc(Cl)c(N)c2Br)CC1
InChIInChI=1S/C11H14BrClN4O2/c1-15-2-4-16(5-3-15)11-8(17(18)19)6-7(13)10(14)9(11)12/h6H,2-5,14H2,1H3
InChIKeyWHEFPRRNRHARHD-UHFFFAOYSA-N
MW349.62 g/mol
LogP2.34
Rot. Bonds2

About 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline

2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline (PubChem CID 50881285) has the molecular formula C11H14BrClN4O2 and a molecular weight of 349.62 g/mol. Its IUPAC name is 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline
PubChem CID50881285
Molecular FormulaC11H14BrClN4O2
Molecular Weight349.62 g/mol
Exact Mass348.00
IUPAC Name2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline
SMILESCN1CCN(c2c([N+](=O)[O-])cc(Cl)c(N)c2Br)CC1
InChIInChI=1S/C11H14BrClN4O2/c1-15-2-4-16(5-3-15)11-8(17(18)19)6-7(13)10(14)9(11)12/h6H,2-5,14H2,1H3
InChIKeyWHEFPRRNRHARHD-UHFFFAOYSA-N
XLogP2.34
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.62
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 4917904
4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine
CID 50881357
2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 18792757
2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine
CID 50881297
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
CID 168513229
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine
CID 168515363
4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine
CID 50881378
1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine
CID 50879491
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline?
The IUPAC name of 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline (CID 50881285) is 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline?
The canonical SMILES for 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline is CN1CCN(c2c([N+](=O)[O-])cc(Cl)c(N)c2Br)CC1.
What is the InChIKey of 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline?
The InChIKey is WHEFPRRNRHARHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN4O2/c1-15-2-4-16(5-3-15)11-8(17(18)19)6-7(13)10(14)9(11)12/h6H,2-5,14H2,1H3.
What are the key properties of 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline?
2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline has a molecular weight of 349.62 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline is sourced from PubChem (CID 50881285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).