1-(2-nitrobutyl)imidazole

C7H11N3O2 — CID 4916532

IUPAC1-(2-nitrobutyl)imidazole
SMILESCCC(Cn1ccnc1)[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-2-7(10(11)12)5-9-4-3-8-6-9/h3-4,6-7H,2,5H2,1H3
InChIKeyZGTKXSKRMXWGPW-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.94
Rot. Bonds4

About 1-(2-nitrobutyl)imidazole

1-(2-nitrobutyl)imidazole (PubChem CID 4916532) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-(2-nitrobutyl)imidazole.

Molecular Properties

Compound Name1-(2-nitrobutyl)imidazole
PubChem CID4916532
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1-(2-nitrobutyl)imidazole
SMILESCCC(Cn1ccnc1)[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-2-7(10(11)12)5-9-4-3-8-6-9/h3-4,6-7H,2,5H2,1H3
InChIKeyZGTKXSKRMXWGPW-UHFFFAOYSA-N
XLogP0.94
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.94
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

1-(2-methylbutyl)imidazole
CID 59161437
1-(2,3-dimethylpentyl)imidazole
CID 91321632
1-(2-ethyl-3-methylbutyl)imidazole
CID 170019524
1-imidazol-1-yl-N-methylbutan-2-amine
CID 62039095
1-[2-(bromomethyl)butyl]imidazole
CID 64995115
2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide
CID 82110009
1-(2,2-dimethoxyethyl)imidazole
CID 12922722
2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one
CID 174716691
1-imidazol-1-ylpentan-2-amine
CID 62041882
copper;1-ethylimidazole
CID 118057388
1-ethylimidazole;hydroiodide
CID 66751695
1-imidazol-1-yl-3-methylbutan-2-ol
CID 22324700

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrobutyl)imidazole?
The IUPAC name of 1-(2-nitrobutyl)imidazole (CID 4916532) is 1-(2-nitrobutyl)imidazole.
What is the SMILES notation for 1-(2-nitrobutyl)imidazole?
The canonical SMILES for 1-(2-nitrobutyl)imidazole is CCC(Cn1ccnc1)[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrobutyl)imidazole?
The InChIKey is ZGTKXSKRMXWGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-7(10(11)12)5-9-4-3-8-6-9/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 1-(2-nitrobutyl)imidazole?
1-(2-nitrobutyl)imidazole has a molecular weight of 169.18 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrobutyl)imidazole is sourced from PubChem (CID 4916532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).