4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline

C14H13BrN2O2 — CID 63462677

IUPAC4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
SMILESCc1cc(C)cc(Nc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O2/c1-9-5-10(2)7-12(6-9)16-13-4-3-11(15)8-14(13)17(18)19/h3-8,16H,1-2H3
InChIKeyNVGKXFSZPRQBAY-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.72
Rot. Bonds3

About 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline

4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline (PubChem CID 63462677) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
PubChem CID63462677
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
SMILESCc1cc(C)cc(Nc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O2/c1-9-5-10(2)7-12(6-9)16-13-4-3-11(15)8-14(13)17(18)19/h3-8,16H,1-2H3
InChIKeyNVGKXFSZPRQBAY-UHFFFAOYSA-N
XLogP4.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
CID 63462521
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
N-(4-bromo-2-nitrophenyl)-2-fluoro-4-methylaniline
CID 63462666
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
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-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136
N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline
CID 114257963
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
CID 103587176
N-(4-bromo-2-nitrophenyl)-3-fluoro-2-methylaniline
CID 55193169

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline (CID 63462677) is 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline is Cc1cc(C)cc(Nc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline?
The InChIKey is NVGKXFSZPRQBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-9-5-10(2)7-12(6-9)16-13-4-3-11(15)8-14(13)17(18)19/h3-8,16H,1-2H3.
What are the key properties of 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline?
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline has a molecular weight of 321.17 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline is sourced from PubChem (CID 63462677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).