1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid

C12H11BrN4O4 — CID 107498770

IUPAC1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H11BrN4O4/c13-8-1-2-9(11(5-8)17(20)21)14-3-4-16-6-10(12(18)19)15-7-16/h1-2,5-7,14H,3-4H2,(H,18,19)
InChIKeyFDFXCKZNQHVWIK-UHFFFAOYSA-N
MW355.15 g/mol
LogP2.36
Rot. Bonds6

About 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid

1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107498770) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
PubChem CID107498770
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H11BrN4O4/c13-8-1-2-9(11(5-8)17(20)21)14-3-4-16-6-10(12(18)19)15-7-16/h1-2,5-7,14H,3-4H2,(H,18,19)
InChIKeyFDFXCKZNQHVWIK-UHFFFAOYSA-N
XLogP2.36
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(4-fluoro-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498582
1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498350
1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498237
1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498849
4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline
CID 55831081
1-(5-bromo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 65343542
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid
CID 114324427
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid
CID 66065445
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid (CID 107498770) is 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNc2ccc(Br)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is FDFXCKZNQHVWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c13-8-1-2-9(11(5-8)17(20)21)14-3-4-16-6-10(12(18)19)15-7-16/h1-2,5-7,14H,3-4H2,(H,18,19).
What are the key properties of 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid?
1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 355.15 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).