N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide

C14H15N3O4 — CID 12005001

IUPACN-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(C)c1onc(C(=O)NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-9(2)13-12(17(19)20)11(16-21-13)14(18)15-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,18)
InChIKeyWBYBNAUHXVYPKI-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.64
Rot. Bonds5

About N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide

N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 12005001) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide
PubChem CID12005001
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC NameN-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(C)c1onc(C(=O)NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-9(2)13-12(17(19)20)11(16-21-13)14(18)15-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,18)
InChIKeyWBYBNAUHXVYPKI-UHFFFAOYSA-N
XLogP2.64
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.64
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-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide (CID 12005001) is N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide is CC(C)c1onc(C(=O)NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is WBYBNAUHXVYPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(2)13-12(17(19)20)11(16-21-13)14(18)15-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,18).
What are the key properties of N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide?
N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 289.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 12005001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).