2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid

C6H7N3O4 — CID 137219104

IUPAC2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid
SMILESCc1nc(CC(=O)O)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-3-6(9(12)13)8-4(7-3)2-5(10)11/h2H2,1H3,(H,7,8)(H,10,11)
InChIKeyDUGKLVIJLWIWLF-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.25
Rot. Bonds3

About 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid

2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid (PubChem CID 137219104) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid
PubChem CID137219104
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid
SMILESCc1nc(CC(=O)O)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-3-6(9(12)13)8-4(7-3)2-5(10)11/h2H2,1H3,(H,7,8)(H,10,11)
InChIKeyDUGKLVIJLWIWLF-UHFFFAOYSA-N
XLogP0.25
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,4-dimethyl-5-nitro-1H-imidazole
CID 135554430
2-(4,5-diethyl-1H-imidazol-2-yl)acetic acid
CID 105440018
2-(5-cyclopropyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)acetic acid
CID 137159066
2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid
CID 83881121
2-(2-methyl-8-nitroquinolin-3-yl)acetic acid
CID 164563339
2-(4,6-dimethyl-1H-benzimidazol-2-yl)acetic acid
CID 3159719
2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid
CID 135504055
2-(4-methoxyphenyl)-4-methyl-5-nitro-1H-imidazole
CID 135671327
2-methyl-5-nitro-1H-imidazole-4-thiol
CID 3628941
2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid
CID 133103082
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
CID 64662696
2-(6-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 130883026

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid?
The IUPAC name of 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid (CID 137219104) is 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid is Cc1nc(CC(=O)O)[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid?
The InChIKey is DUGKLVIJLWIWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-3-6(9(12)13)8-4(7-3)2-5(10)11/h2H2,1H3,(H,7,8)(H,10,11).
What are the key properties of 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid?
2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid has a molecular weight of 185.14 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid is sourced from PubChem (CID 137219104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).