4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline

C13H10Br2N2O3 — CID 82860136

IUPAC4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
SMILESCOc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H10Br2N2O3/c1-20-13-7-9(3-4-10(13)15)16-11-5-2-8(14)6-12(11)17(18)19/h2-7,16H,1H3
InChIKeyPOEIOLIJXUZNLN-UHFFFAOYSA-N
MW402.04 g/mol
LogP4.87
Rot. Bonds4

About 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline

4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline (PubChem CID 82860136) has the molecular formula C13H10Br2N2O3 and a molecular weight of 402.04 g/mol. Its IUPAC name is 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
PubChem CID82860136
Molecular FormulaC13H10Br2N2O3
Molecular Weight402.04 g/mol
Exact Mass399.91
IUPAC Name4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
SMILESCOc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H10Br2N2O3/c1-20-13-7-9(3-4-10(13)15)16-11-5-2-8(14)6-12(11)17(18)19/h2-7,16H,1H3
InChIKeyPOEIOLIJXUZNLN-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
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

1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
4-bromo-N-(2-methoxyphenyl)-2-nitroaniline
CID 63462508
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
CID 106494681
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
4-bromo-N-(3-fluorophenyl)-2-nitroaniline
CID 63462016
4-bromo-N-(3-iodophenyl)-2-nitroaniline
CID 63462185
4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline?
The IUPAC name of 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline (CID 82860136) is 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline is COc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])ccc1Br.
What is the InChIKey of 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline?
The InChIKey is POEIOLIJXUZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O3/c1-20-13-7-9(3-4-10(13)15)16-11-5-2-8(14)6-12(11)17(18)19/h2-7,16H,1H3.
What are the key properties of 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline?
4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline has a molecular weight of 402.04 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline is sourced from PubChem (CID 82860136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).