3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline

C13H10Br2N2O3 — CID 80877999

IUPAC3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline
SMILESCNc1cc(Oc2ccc(Br)cc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10Br2N2O3/c1-16-9-5-10(17(18)19)7-11(6-9)20-13-3-2-8(14)4-12(13)15/h2-7,16H,1H3
InChIKeyVSWAIKOZZZQFIU-UHFFFAOYSA-N
MW402.04 g/mol
LogP4.95
Rot. Bonds4

About 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline

3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline (PubChem CID 80877999) has the molecular formula C13H10Br2N2O3 and a molecular weight of 402.04 g/mol. Its IUPAC name is 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline
PubChem CID80877999
Molecular FormulaC13H10Br2N2O3
Molecular Weight402.04 g/mol
Exact Mass399.91
IUPAC Name3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline
SMILESCNc1cc(Oc2ccc(Br)cc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10Br2N2O3/c1-16-9-5-10(17(18)19)7-11(6-9)20-13-3-2-8(14)4-12(13)15/h2-7,16H,1H3
InChIKeyVSWAIKOZZZQFIU-UHFFFAOYSA-N
XLogP4.95
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 54.95
H-Bond Donors ≤ 51
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

3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
CID 80869013
N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline
CID 80874041
N-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666
[3-[3-(methylamino)-5-nitrophenoxy]phenyl]methanol
CID 80872239
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
6-(2,4-dibromophenoxy)-N-methyl-5-nitropyridin-2-amine
CID 80878170
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80759918
N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline
CID 80865691
1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103588878
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
2-bromo-4-chloro-1-(3-fluoro-5-nitrophenoxy)benzene
CID 80752387

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline?
The IUPAC name of 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline (CID 80877999) is 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline?
The canonical SMILES for 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline is CNc1cc(Oc2ccc(Br)cc2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline?
The InChIKey is VSWAIKOZZZQFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O3/c1-16-9-5-10(17(18)19)7-11(6-9)20-13-3-2-8(14)4-12(13)15/h2-7,16H,1H3.
What are the key properties of 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline?
3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline has a molecular weight of 402.04 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline is sourced from PubChem (CID 80877999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).