2-(iodomethyl)-1-methyl-5-nitroimidazole

C5H6IN3O2 — CID 54503644

IUPAC2-(iodomethyl)-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1CI
InChIInChI=1S/C5H6IN3O2/c1-8-4(2-6)7-3-5(8)9(10)11/h3H,2H2,1H3
InChIKeyYEEJJPAQAGIHNU-UHFFFAOYSA-N
MW267.03 g/mol
LogP1.26
Rot. Bonds2

About 2-(iodomethyl)-1-methyl-5-nitroimidazole

2-(iodomethyl)-1-methyl-5-nitroimidazole (PubChem CID 54503644) has the molecular formula C5H6IN3O2 and a molecular weight of 267.03 g/mol. Its IUPAC name is 2-(iodomethyl)-1-methyl-5-nitroimidazole.

Molecular Properties

Compound Name2-(iodomethyl)-1-methyl-5-nitroimidazole
PubChem CID54503644
Molecular FormulaC5H6IN3O2
Molecular Weight267.03 g/mol
Exact Mass266.95
IUPAC Name2-(iodomethyl)-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1CI
InChIInChI=1S/C5H6IN3O2/c1-8-4(2-6)7-3-5(8)9(10)11/h3H,2H2,1H3
InChIKeyYEEJJPAQAGIHNU-UHFFFAOYSA-N
XLogP1.26
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.03
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(iodomethyl)-1-methyl-5-nitroimidazole with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate
CID 10488211
methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone
CID 21404891
2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
CID 22394128
3-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
CID 21487751
1-methyl-5-nitro-2-(5-nitrofuran-2-yl)imidazole
CID 14469464
[(Z)-2-(1-methyl-5-nitroimidazol-2-yl)ethylideneamino]urea
CID 51062678
2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine
CID 88823571
1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone
CID 86763254
3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
CID 21429078
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789
[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine
CID 170555987
2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol
CID 57235325

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-1-methyl-5-nitroimidazole?
The IUPAC name of 2-(iodomethyl)-1-methyl-5-nitroimidazole (CID 54503644) is 2-(iodomethyl)-1-methyl-5-nitroimidazole.
What is the SMILES notation for 2-(iodomethyl)-1-methyl-5-nitroimidazole?
The canonical SMILES for 2-(iodomethyl)-1-methyl-5-nitroimidazole is Cn1c([N+](=O)[O-])cnc1CI.
What is the InChIKey of 2-(iodomethyl)-1-methyl-5-nitroimidazole?
The InChIKey is YEEJJPAQAGIHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6IN3O2/c1-8-4(2-6)7-3-5(8)9(10)11/h3H,2H2,1H3.
What are the key properties of 2-(iodomethyl)-1-methyl-5-nitroimidazole?
2-(iodomethyl)-1-methyl-5-nitroimidazole has a molecular weight of 267.03 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-1-methyl-5-nitroimidazole is sourced from PubChem (CID 54503644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).