2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole

C7H9N3O3 — CID 175965358

IUPAC2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole
SMILESCc1nc(CC2CO2)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H9N3O3/c1-4-8-6(2-5-3-13-5)7(9-4)10(11)12/h5H,2-3H2,1H3,(H,8,9)
InChIKeyCZQOGOKCMRGIBS-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.57
Rot. Bonds3

About 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole

2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole (PubChem CID 175965358) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole.

Molecular Properties

Compound Name2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole
PubChem CID175965358
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole
SMILESCc1nc(CC2CO2)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H9N3O3/c1-4-8-6(2-5-3-13-5)7(9-4)10(11)12/h5H,2-3H2,1H3,(H,8,9)
InChIKeyCZQOGOKCMRGIBS-UHFFFAOYSA-N
XLogP0.57
TPSA84.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.57
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole
CID 141497159
2,4-dimethyl-5-nitro-1H-imidazole
CID 135554430
2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride
CID 137278553
1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride
CID 175367446
2-methyl-5-nitro-1H-imidazole-4-thiol
CID 3628941
3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-en-1-amine
CID 169463672
2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propanamide
CID 171868304
3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol
CID 3100200
N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine
CID 170464423
ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate
CID 169480435
(2-chlorophenyl)-(2-methyl-5-nitro-1H-imidazol-4-yl)methanone
CID 135818624
2,5-dimethyl-4-propyl-1H-imidazole;propane
CID 164539994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole?
The IUPAC name of 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole (CID 175965358) is 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole.
What is the SMILES notation for 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole?
The canonical SMILES for 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole is Cc1nc(CC2CO2)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole?
The InChIKey is CZQOGOKCMRGIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-4-8-6(2-5-3-13-5)7(9-4)10(11)12/h5H,2-3H2,1H3,(H,8,9).
What are the key properties of 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole?
2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole has a molecular weight of 183.17 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-4-(oxiran-2-ylmethyl)-1H-imidazole is sourced from PubChem (CID 175965358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).