3-(2-bromo-6-nitrophenoxy)-5-nitroaniline

C12H8BrN3O5 — CID 81496661

IUPAC3-(2-bromo-6-nitrophenoxy)-5-nitroaniline
SMILESNc1cc(Oc2c(Br)cccc2[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O5/c13-10-2-1-3-11(16(19)20)12(10)21-9-5-7(14)4-8(6-9)15(17)18/h1-6H,14H2
InChIKeyCBLQKHOOVFRMMW-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.64
Rot. Bonds4

About 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline

3-(2-bromo-6-nitrophenoxy)-5-nitroaniline (PubChem CID 81496661) has the molecular formula C12H8BrN3O5 and a molecular weight of 354.12 g/mol. Its IUPAC name is 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline.

Molecular Properties

Compound Name3-(2-bromo-6-nitrophenoxy)-5-nitroaniline
PubChem CID81496661
Molecular FormulaC12H8BrN3O5
Molecular Weight354.12 g/mol
Exact Mass352.96
IUPAC Name3-(2-bromo-6-nitrophenoxy)-5-nitroaniline
SMILESNc1cc(Oc2c(Br)cccc2[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O5/c13-10-2-1-3-11(16(19)20)12(10)21-9-5-7(14)4-8(6-9)15(17)18/h1-6H,14H2
InChIKeyCBLQKHOOVFRMMW-UHFFFAOYSA-N
XLogP3.64
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2,6-dimethoxyphenoxy)-5-nitroaniline
CID 80865638
3-(4-iodophenoxy)-5-nitroaniline
CID 5057933
1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine
CID 81495777
4-(2-bromo-6-nitrophenoxy)-6-hydrazinylpyrimidin-2-amine
CID 81499351
3-(3,4-dichlorophenoxy)-5-nitroaniline
CID 80874924
3-(2-ethylphenoxy)-5-nitroaniline
CID 80875741
3-nitro-5-quinolin-8-yloxyaniline
CID 80874690
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
CID 103959439
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline
CID 107102649
[4-(2-bromo-6-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 81499626
3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80877774

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline?
The IUPAC name of 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline (CID 81496661) is 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline.
What is the SMILES notation for 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline?
The canonical SMILES for 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline is Nc1cc(Oc2c(Br)cccc2[N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline?
The InChIKey is CBLQKHOOVFRMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O5/c13-10-2-1-3-11(16(19)20)12(10)21-9-5-7(14)4-8(6-9)15(17)18/h1-6H,14H2.
What are the key properties of 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline?
3-(2-bromo-6-nitrophenoxy)-5-nitroaniline has a molecular weight of 354.12 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-nitrophenoxy)-5-nitroaniline is sourced from PubChem (CID 81496661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).