2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine

C8H9BrClN3O2 — CID 50881297

IUPAC2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine
SMILESCN(C)c1c([N+](=O)[O-])cc(Cl)c(N)c1Br
InChIInChI=1S/C8H9BrClN3O2/c1-12(2)8-5(13(14)15)3-4(10)7(11)6(8)9/h3H,11H2,1-2H3
InChIKeyOEOZNEYWQSYOPF-UHFFFAOYSA-N
MW294.54 g/mol
LogP2.66
Rot. Bonds2

About 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine

2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine (PubChem CID 50881297) has the molecular formula C8H9BrClN3O2 and a molecular weight of 294.54 g/mol. Its IUPAC name is 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine
PubChem CID50881297
Molecular FormulaC8H9BrClN3O2
Molecular Weight294.54 g/mol
Exact Mass292.96
IUPAC Name2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine
SMILESCN(C)c1c([N+](=O)[O-])cc(Cl)c(N)c1Br
InChIInChI=1S/C8H9BrClN3O2/c1-12(2)8-5(13(14)15)3-4(10)7(11)6(8)9/h3H,11H2,1-2H3
InChIKeyOEOZNEYWQSYOPF-UHFFFAOYSA-N
XLogP2.66
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-N,N-dimethyl-6-nitroaniline
CID 50879556
2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline
CID 50881285
4-amino-N,N-dimethyl-3,5-dinitrobenzamide
CID 86098772
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016
4-amino-3-chloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 62154937
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79385580
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
N-(4-chlorophenyl)-4-(dimethylamino)-3,5-dinitrobenzamide
CID 155559598

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine?
The IUPAC name of 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine (CID 50881297) is 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine.
What is the SMILES notation for 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine?
The canonical SMILES for 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine is CN(C)c1c([N+](=O)[O-])cc(Cl)c(N)c1Br.
What is the InChIKey of 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine?
The InChIKey is OEOZNEYWQSYOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN3O2/c1-12(2)8-5(13(14)15)3-4(10)7(11)6(8)9/h3H,11H2,1-2H3.
What are the key properties of 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine?
2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine has a molecular weight of 294.54 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-1-N,1-N-dimethyl-6-nitrobenzene-1,3-diamine is sourced from PubChem (CID 50881297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).