5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid

C10H9N5O6 — CID 118671628

IUPAC5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1-c1nc([N+](=O)[O-])n(C)c1C(=O)O
InChIInChI=1S/C10H9N5O6/c1-13-4(8(16)17)3-11-7(13)5-6(9(18)19)14(2)10(12-5)15(20)21/h3H,1-2H3,(H,16,17)(H,18,19)
InChIKeyNZXWJKJJYPYYPX-UHFFFAOYSA-N
MW295.21 g/mol
LogP0.13
Rot. Bonds4

About 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid

5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid (PubChem CID 118671628) has the molecular formula C10H9N5O6 and a molecular weight of 295.21 g/mol. Its IUPAC name is 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid
PubChem CID118671628
Molecular FormulaC10H9N5O6
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC Name5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1-c1nc([N+](=O)[O-])n(C)c1C(=O)O
InChIInChI=1S/C10H9N5O6/c1-13-4(8(16)17)3-11-7(13)5-6(9(18)19)14(2)10(12-5)15(20)21/h3H,1-2H3,(H,16,17)(H,18,19)
InChIKeyNZXWJKJJYPYYPX-UHFFFAOYSA-N
XLogP0.13
TPSA153.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid?
The IUPAC name of 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid (CID 118671628) is 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid?
The canonical SMILES for 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1-c1nc([N+](=O)[O-])n(C)c1C(=O)O.
What is the InChIKey of 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid?
The InChIKey is NZXWJKJJYPYYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O6/c1-13-4(8(16)17)3-11-7(13)5-6(9(18)19)14(2)10(12-5)15(20)21/h3H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid?
5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid has a molecular weight of 295.21 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-carboxy-1-methylimidazol-2-yl)-3-methyl-2-nitroimidazole-4-carboxylic acid is sourced from PubChem (CID 118671628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).