4-methyl-5-nitro-1H-imidazole

C4H5N3O2 — CID 86278103

IUPAC4-methyl-5-nitro-1H-imidazole
SMILESCc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6)
InChIKeyWSYOWIMKNNMEMZ-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.63
Rot. Bonds1

About 4-methyl-5-nitro-1H-imidazole

4-methyl-5-nitro-1H-imidazole (PubChem CID 86278103) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 4-methyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name4-methyl-5-nitro-1H-imidazole
PubChem CID86278103
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name4-methyl-5-nitro-1H-imidazole
SMILESCc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6)
InChIKeyWSYOWIMKNNMEMZ-UHFFFAOYSA-N
XLogP0.63
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
5-methyl-1,4-dinitro-1H-imidazole
CID 13388425
(NZ)-N-[(5-methyl-1H-imidazol-4-yl)-nitromethylidene]hydroxylamine
CID 135816694
1,5-Dimethyl-4-nitro-1H-imidazole
CID 24048
2-Bromo-4-methyl-5-nitro-1H-imidazole
CID 135789694
5-Methyl-1H-imidazol-4-amine
CID 13016706
4-Nitroimidazole-5-carbonitrile
CID 135476662
1,4-Dimethyl-5-nitro-1H-imidazole
CID 148812
Imidazole, 4-trifluoromethyl-5-nitro-
CID 135547000
Imidazole, 2-methyl-5-trifluoromethyl-4-nitro-
CID 135679876
Imidazole2ethyl4methyl5nitro
CID 135789804
5-(Difluoromethyl)-1-methyl-4-nitro-1H-imidazole
CID 162341925

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-1H-imidazole?
The IUPAC name of 4-methyl-5-nitro-1H-imidazole (CID 86278103) is 4-methyl-5-nitro-1H-imidazole.
What is the SMILES notation for 4-methyl-5-nitro-1H-imidazole?
The canonical SMILES for 4-methyl-5-nitro-1H-imidazole is Cc1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-1H-imidazole?
The InChIKey is WSYOWIMKNNMEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6).
What are the key properties of 4-methyl-5-nitro-1H-imidazole?
4-methyl-5-nitro-1H-imidazole has a molecular weight of 127.10 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-1H-imidazole is sourced from PubChem (CID 86278103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).