3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole

C9H13N3O5 — CID 174723659

IUPAC3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole
SMILESCCC(C(C)c1onc(C)c1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H13N3O5/c1-4-7(11(13)14)5(2)9-8(12(15)16)6(3)10-17-9/h5,7H,4H2,1-3H3
InChIKeyUFRAYFCALBDNEB-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.05
Rot. Bonds5

About 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole

3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole (PubChem CID 174723659) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole
PubChem CID174723659
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole
SMILESCCC(C(C)c1onc(C)c1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H13N3O5/c1-4-7(11(13)14)5(2)9-8(12(15)16)6(3)10-17-9/h5,7H,4H2,1-3H3
InChIKeyUFRAYFCALBDNEB-UHFFFAOYSA-N
XLogP2.05
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole?
The IUPAC name of 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole (CID 174723659) is 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole is CCC(C(C)c1onc(C)c1[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole?
The InChIKey is UFRAYFCALBDNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-4-7(11(13)14)5(2)9-8(12(15)16)6(3)10-17-9/h5,7H,4H2,1-3H3.
What are the key properties of 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole?
3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole has a molecular weight of 243.22 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole is sourced from PubChem (CID 174723659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).