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

C13H14N4O4 — CID 107498350

IUPAC1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
SMILESCc1ccc(NCCn2cnc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-9-2-3-10(12(6-9)17(20)21)14-4-5-16-7-11(13(18)19)15-8-16/h2-3,6-8,14H,4-5H2,1H3,(H,18,19)
InChIKeyYFQZYUYGLCGJGG-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.91
Rot. Bonds6

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

1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107498350) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
PubChem CID107498350
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
SMILESCc1ccc(NCCn2cnc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-9-2-3-10(12(6-9)17(20)21)14-4-5-16-7-11(13(18)19)15-8-16/h2-3,6-8,14H,4-5H2,1H3,(H,18,19)
InChIKeyYFQZYUYGLCGJGG-UHFFFAOYSA-N
XLogP1.91
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.91
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-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498770
1-[2-(4-fluoro-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498582
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
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
CID 133413692
1-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107499092
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502099
1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid
CID 66065445
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid (CID 107498350) is 1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid is Cc1ccc(NCCn2cnc(C(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is YFQZYUYGLCGJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-9-2-3-10(12(6-9)17(20)21)14-4-5-16-7-11(13(18)19)15-8-16/h2-3,6-8,14H,4-5H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid?
1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).