2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide

C14H12Br2N4O5 — CID 87757887

IUPAC2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1Br.Nc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C8H7BrN2O3.C6H5BrN2O2/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9;7-5-2-1-4(9(10)11)3-6(5)8/h2-4H,1H3,(H,10,12);1-3H,8H2
InChIKeyBLYHODCDSQKHOV-UHFFFAOYSA-N
MW476.08 g/mol
LogP4.26
Rot. Bonds3

About 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide

2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide (PubChem CID 87757887) has the molecular formula C14H12Br2N4O5 and a molecular weight of 476.08 g/mol. Its IUPAC name is 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide
PubChem CID87757887
Molecular FormulaC14H12Br2N4O5
Molecular Weight476.08 g/mol
Exact Mass473.92
IUPAC Name2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1Br.Nc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C8H7BrN2O3.C6H5BrN2O2/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9;7-5-2-1-4(9(10)11)3-6(5)8/h2-4H,1H3,(H,10,12);1-3H,8H2
InChIKeyBLYHODCDSQKHOV-UHFFFAOYSA-N
XLogP4.26
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.08
LogP ≤ 54.26
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'}

Analyze 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium bis(2-acetamido-6-amino-4-nitrophenolate)
CID 102438423
4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide
CID 107794756
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 82761474
1-N-(2,5-dibromophenyl)-4-nitrobenzene-1,2-diamine
CID 62507466
methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate
CID 67254563
5-bromo-N-(2-bromo-5-nitrophenyl)pentanamide
CID 114014927
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
2-(5-amino-2-pyridinyl)-N-(2-bromo-5-nitrophenyl)acetamide
CID 107339371
2-acetamido-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 10022521
2-bromo-N-(2-bromo-5-nitrophenyl)-4-chlorobenzamide
CID 107988324
2-bromo-N-(2-bromo-5-nitrophenyl)furan-3-carboxamide
CID 106854180
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide?
The IUPAC name of 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide (CID 87757887) is 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide?
The canonical SMILES for 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide is CC(=O)Nc1cc([N+](=O)[O-])ccc1Br.Nc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide?
The InChIKey is BLYHODCDSQKHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O3.C6H5BrN2O2/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9;7-5-2-1-4(9(10)11)3-6(5)8/h2-4H,1H3,(H,10,12);1-3H,8H2.
What are the key properties of 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide?
2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide has a molecular weight of 476.08 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide is sourced from PubChem (CID 87757887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).