1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride

C5H6ClN3O4 — CID 70636535

IUPAC1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
SMILESCl.Cn1c([N+](=O)[O-])cnc1C(=O)O
InChIInChI=1S/C5H5N3O4.ClH/c1-7-3(8(11)12)2-6-4(7)5(9)10;/h2H,1H3,(H,9,10);1H
InChIKeyPUVLMUCYCOXARO-UHFFFAOYSA-N
MW207.57 g/mol
LogP0.45
Rot. Bonds2

About 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride

1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride (PubChem CID 70636535) has the molecular formula C5H6ClN3O4 and a molecular weight of 207.57 g/mol. Its IUPAC name is 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
PubChem CID70636535
Molecular FormulaC5H6ClN3O4
Molecular Weight207.57 g/mol
Exact Mass207.00
IUPAC Name1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
SMILESCl.Cn1c([N+](=O)[O-])cnc1C(=O)O
InChIInChI=1S/C5H5N3O4.ClH/c1-7-3(8(11)12)2-6-4(7)5(9)10;/h2H,1H3,(H,9,10);1H
InChIKeyPUVLMUCYCOXARO-UHFFFAOYSA-N
XLogP0.45
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.57
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride (CID 70636535) is 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride is Cl.Cn1c([N+](=O)[O-])cnc1C(=O)O.
What is the InChIKey of 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride?
The InChIKey is PUVLMUCYCOXARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4.ClH/c1-7-3(8(11)12)2-6-4(7)5(9)10;/h2H,1H3,(H,9,10);1H.
What are the key properties of 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride?
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride has a molecular weight of 207.57 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70636535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).