5-methyl-4-nitro-1-propylimidazole

C7H11N3O2 — CID 20522226

IUPAC5-methyl-4-nitro-1-propylimidazole
SMILESCCCn1cnc([N+](=O)[O-])c1C
InChIInChI=1S/C7H11N3O2/c1-3-4-9-5-8-7(6(9)2)10(11)12/h5H,3-4H2,1-2H3
InChIKeyAFURGUPBLVOXTD-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.51
Rot. Bonds3

About 5-methyl-4-nitro-1-propylimidazole

5-methyl-4-nitro-1-propylimidazole (PubChem CID 20522226) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-methyl-4-nitro-1-propylimidazole.

Molecular Properties

Compound Name5-methyl-4-nitro-1-propylimidazole
PubChem CID20522226
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name5-methyl-4-nitro-1-propylimidazole
SMILESCCCn1cnc([N+](=O)[O-])c1C
InChIInChI=1S/C7H11N3O2/c1-3-4-9-5-8-7(6(9)2)10(11)12/h5H,3-4H2,1-2H3
InChIKeyAFURGUPBLVOXTD-UHFFFAOYSA-N
XLogP1.51
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-Methyl-5-nitroimidazole
CID 86278103
1-Methyl-4-nitro-1H-imidazole-5-carbonitrile
CID 222240
N,N-bis(2-chloroethyl)-N-methyl-N-((1-methyl-4-nitro-5-imidazolyl)methyl)ammonium chloride
CID 377468
Imidazole, 1-ethyl-5-methyl-2-nitro-
CID 90176
1H-Imidazole, 2-nitro-1,4,5-trimethyl-
CID 201544
5-methyl-1,4-dinitro-1H-imidazole
CID 13388425
1,2,4-Trimethyl-5-nitroimidazole
CID 146466
1H-Imidazole-1-ethanol, 2,4-dimethyl-5-nitro-
CID 149328
1,4-Dimethyl-5-nitro-1H-imidazole-2-ethanol
CID 149340
1,5-Dimethyl-4-nitro-1H-imidazole
CID 24048
Bis(2-chloroethyl)-methyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
CID 377469
2-Bromo-1,5-dimethyl-4-nitro-1H-imidazole
CID 23273512

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-1-propylimidazole?
The IUPAC name of 5-methyl-4-nitro-1-propylimidazole (CID 20522226) is 5-methyl-4-nitro-1-propylimidazole.
What is the SMILES notation for 5-methyl-4-nitro-1-propylimidazole?
The canonical SMILES for 5-methyl-4-nitro-1-propylimidazole is CCCn1cnc([N+](=O)[O-])c1C.
What is the InChIKey of 5-methyl-4-nitro-1-propylimidazole?
The InChIKey is AFURGUPBLVOXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-4-9-5-8-7(6(9)2)10(11)12/h5H,3-4H2,1-2H3.
What are the key properties of 5-methyl-4-nitro-1-propylimidazole?
5-methyl-4-nitro-1-propylimidazole has a molecular weight of 169.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-1-propylimidazole is sourced from PubChem (CID 20522226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).