1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole

C10H17N3O2 — CID 122497314

IUPAC1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCC(C)(C)C
InChIInChI=1S/C10H17N3O2/c1-8-11-7-9(13(14)15)12(8)6-5-10(2,3)4/h7H,5-6H2,1-4H3
InChIKeyRQTYAWNTHXJBHD-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.54
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole

1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole (PubChem CID 122497314) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
PubChem CID122497314
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCC(C)(C)C
InChIInChI=1S/C10H17N3O2/c1-8-11-7-9(13(14)15)12(8)6-5-10(2,3)4/h7H,5-6H2,1-4H3
InChIKeyRQTYAWNTHXJBHD-UHFFFAOYSA-N
XLogP2.54
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.54
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

Ipronidazole
CID 26951
Dimetridazole
CID 3090
1-Methyl-5-nitroimidazole
CID 18210
1-Methyl-4-nitroimidazole
CID 18209
89128-08-5
CID 319755
1-isopropyl-2-methyl-4-nitro-1H-imidazole
CID 2775077
1-Ethyl-2-methyl-4-nitro-1H-imidazole
CID 676436
1-Allyl-2-methyl-4-nitro-1H-imidazole
CID 702277
1-(2-Bromoethyl)-2-methyl-5-nitroimidazole
CID 80163
1-(2-Iodoethyl)-2-methyl-5-nitroimidazole
CID 85309
Imidazole, 1-(2-bromoethyl)-2-methyl-4-nitro-
CID 87684
4-(2-methyl-4-nitro-1H-imidazol-1-yl)butan-2-one
CID 2775078

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole (CID 122497314) is 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole?
The InChIKey is RQTYAWNTHXJBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-8-11-7-9(13(14)15)12(8)6-5-10(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole?
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole has a molecular weight of 211.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole is sourced from PubChem (CID 122497314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).