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

C15H17N3O4 — CID 12004877

IUPACN-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(C)c1onc(C(=O)N(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10(2)14-13(18(20)21)12(16-22-14)15(19)17(3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyPLZUCTUZSMDBIP-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.98
Rot. Bonds5

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

N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 12004877) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide
PubChem CID12004877
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC NameN-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(C)c1onc(C(=O)N(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10(2)14-13(18(20)21)12(16-22-14)15(19)17(3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyPLZUCTUZSMDBIP-UHFFFAOYSA-N
XLogP2.98
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
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-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide (CID 12004877) is N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide is CC(C)c1onc(C(=O)N(C)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is PLZUCTUZSMDBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10(2)14-13(18(20)21)12(16-22-14)15(19)17(3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide?
N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 303.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-nitro-5-propan-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 12004877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).