3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide

C16H17Br2N3O5 — CID 175201452

IUPAC3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])c(NC(C)=O)cc1Br.COc1ccc(N)cc1Br
InChIInChI=1S/C9H9BrN2O4.C7H8BrNO/c1-5(13)11-7-3-6(10)9(16-2)4-8(7)12(14)15;1-10-7-3-2-5(9)4-6(7)8/h3-4H,1-2H3,(H,11,13);2-4H,9H2,1H3
InChIKeyIBNCSNIEOUMJHW-UHFFFAOYSA-N
MW491.14 g/mol
LogP4.36
Rot. Bonds4

About 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide

3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide (PubChem CID 175201452) has the molecular formula C16H17Br2N3O5 and a molecular weight of 491.14 g/mol. Its IUPAC name is 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide
PubChem CID175201452
Molecular FormulaC16H17Br2N3O5
Molecular Weight491.14 g/mol
Exact Mass488.95
IUPAC Name3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])c(NC(C)=O)cc1Br.COc1ccc(N)cc1Br
InChIInChI=1S/C9H9BrN2O4.C7H8BrNO/c1-5(13)11-7-3-6(10)9(16-2)4-8(7)12(14)15;1-10-7-3-2-5(9)4-6(7)8/h3-4H,1-2H3,(H,11,13);2-4H,9H2,1H3
InChIKeyIBNCSNIEOUMJHW-UHFFFAOYSA-N
XLogP4.36
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.14
LogP ≤ 54.36
H-Bond Donors ≤ 52
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

N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
methyl 5-acetamido-2-bromo-4-nitrobenzoate
CID 169494735
N-(5-bromo-4-methoxy-2-methylphenyl)acetamide
CID 66766852
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea
CID 110446745
N-(4-amino-2-bromophenyl)-3,4-dimethoxybenzamide
CID 43549544
N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
CID 3548718
N-[4-methoxy-2-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 541150

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide (CID 175201452) is 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])c(NC(C)=O)cc1Br.COc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is IBNCSNIEOUMJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4.C7H8BrNO/c1-5(13)11-7-3-6(10)9(16-2)4-8(7)12(14)15;1-10-7-3-2-5(9)4-6(7)8/h3-4H,1-2H3,(H,11,13);2-4H,9H2,1H3.
What are the key properties of 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide?
3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 491.14 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 175201452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).