(2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C12H19N3O3 — CID 155925321

IUPAC(2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCCCCCC[C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C12H19N3O3/c1-3-4-5-6-7-12(2)9-14-8-10(15(16)17)13-11(14)18-12/h8H,3-7,9H2,1-2H3/t12-/m0/s1
InChIKeyUFQUITWVHMRTCI-LBPRGKRZSA-N
MW253.30 g/mol
LogP2.91
Rot. Bonds6

About (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 155925321) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID155925321
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCCCCCC[C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C12H19N3O3/c1-3-4-5-6-7-12(2)9-14-8-10(15(16)17)13-11(14)18-12/h8H,3-7,9H2,1-2H3/t12-/m0/s1
InChIKeyUFQUITWVHMRTCI-LBPRGKRZSA-N
XLogP2.91
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 155925321) is (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is CCCCCC[C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is UFQUITWVHMRTCI-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-4-5-6-7-12(2)9-14-8-10(15(16)17)13-11(14)18-12/h8H,3-7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 253.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 155925321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).