4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one

C13H15N3O4 — CID 931425

IUPAC4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one
SMILESCC(=O)CC(C)(C)Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C13H15N3O4/c1-8(17)7-13(2,3)15-12-14-10-5-4-9(16(18)19)6-11(10)20-12/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyBTUHQEOLTFELNK-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.91
Rot. Bonds5

About 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one

4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one (PubChem CID 931425) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one
PubChem CID931425
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one
SMILESCC(=O)CC(C)(C)Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C13H15N3O4/c1-8(17)7-13(2,3)15-12-14-10-5-4-9(16(18)19)6-11(10)20-12/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyBTUHQEOLTFELNK-UHFFFAOYSA-N
XLogP2.91
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
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 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one?
The IUPAC name of 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one (CID 931425) is 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one.
What is the SMILES notation for 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one?
The canonical SMILES for 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one is CC(=O)CC(C)(C)Nc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one?
The InChIKey is BTUHQEOLTFELNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(17)7-13(2,3)15-12-14-10-5-4-9(16(18)19)6-11(10)20-12/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one?
4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one has a molecular weight of 277.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one is sourced from PubChem (CID 931425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).