N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide

C9H13N3O4 — CID 20864749

IUPACN-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCCC(C)NC(=O)c1noc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-4-5(2)10-9(13)7-8(12(14)15)6(3)16-11-7/h5H,4H2,1-3H3,(H,10,13)
InChIKeyHYADUSBDDFTWCK-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.42
Rot. Bonds4

About N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide

N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (PubChem CID 20864749) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
PubChem CID20864749
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC NameN-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCCC(C)NC(=O)c1noc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-4-5(2)10-9(13)7-8(12(14)15)6(3)16-11-7/h5H,4H2,1-3H3,(H,10,13)
InChIKeyHYADUSBDDFTWCK-UHFFFAOYSA-N
XLogP1.42
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The IUPAC name of N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (CID 20864749) is N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is CCC(C)NC(=O)c1noc(C)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The InChIKey is HYADUSBDDFTWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4-5(2)10-9(13)7-8(12(14)15)6(3)16-11-7/h5H,4H2,1-3H3,(H,10,13).
What are the key properties of N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide has a molecular weight of 227.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).