methyl 1-methyl-2-nitroimidazole-4-carboxylate

C6H7N3O4 — CID 118703818

IUPACmethyl 1-methyl-2-nitroimidazole-4-carboxylate
SMILESCOC(=O)c1cn(C)c([N+](=O)[O-])n1
InChIInChI=1S/C6H7N3O4/c1-8-3-4(5(10)13-2)7-6(8)9(11)12/h3H,1-2H3
InChIKeyMHBBFGNBIFRFNR-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.11
Rot. Bonds2

About methyl 1-methyl-2-nitroimidazole-4-carboxylate

methyl 1-methyl-2-nitroimidazole-4-carboxylate (PubChem CID 118703818) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is methyl 1-methyl-2-nitroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-nitroimidazole-4-carboxylate
PubChem CID118703818
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Namemethyl 1-methyl-2-nitroimidazole-4-carboxylate
SMILESCOC(=O)c1cn(C)c([N+](=O)[O-])n1
InChIInChI=1S/C6H7N3O4/c1-8-3-4(5(10)13-2)7-6(8)9(11)12/h3H,1-2H3
InChIKeyMHBBFGNBIFRFNR-UHFFFAOYSA-N
XLogP0.11
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.11
H-Bond Donors ≤ 50
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'}

Analyze methyl 1-methyl-2-nitroimidazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-nitroimidazole-4-carboxylate?
The IUPAC name of methyl 1-methyl-2-nitroimidazole-4-carboxylate (CID 118703818) is methyl 1-methyl-2-nitroimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-nitroimidazole-4-carboxylate?
The canonical SMILES for methyl 1-methyl-2-nitroimidazole-4-carboxylate is COC(=O)c1cn(C)c([N+](=O)[O-])n1.
What is the InChIKey of methyl 1-methyl-2-nitroimidazole-4-carboxylate?
The InChIKey is MHBBFGNBIFRFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-8-3-4(5(10)13-2)7-6(8)9(11)12/h3H,1-2H3.
What are the key properties of methyl 1-methyl-2-nitroimidazole-4-carboxylate?
methyl 1-methyl-2-nitroimidazole-4-carboxylate has a molecular weight of 185.14 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-nitroimidazole-4-carboxylate is sourced from PubChem (CID 118703818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).