5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one

C11H10N2O5 — CID 62025249

IUPAC5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one
SMILESCC(=O)C(C)n1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H10N2O5/c1-6(7(2)14)12-9-5-8(13(16)17)3-4-10(9)18-11(12)15/h3-6H,1-2H3
InChIKeyQWYSBPJXZMOBKS-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.65
Rot. Bonds3

About 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one

5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one (PubChem CID 62025249) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one
PubChem CID62025249
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one
SMILESCC(=O)C(C)n1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H10N2O5/c1-6(7(2)14)12-9-5-8(13(16)17)3-4-10(9)18-11(12)15/h3-6H,1-2H3
InChIKeyQWYSBPJXZMOBKS-UHFFFAOYSA-N
XLogP1.65
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.65
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'}

Analyze 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid
CID 62213269
4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanehydrazide
CID 63579033
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 82344620
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
CID 43055048
N-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 42948686
3-(2-hydroxycyclopentyl)-5-nitro-1,3-benzoxazol-2-one
CID 60884906

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one (CID 62025249) is 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one is CC(=O)C(C)n1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one?
The InChIKey is QWYSBPJXZMOBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-6(7(2)14)12-9-5-8(13(16)17)3-4-10(9)18-11(12)15/h3-6H,1-2H3.
What are the key properties of 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one?
5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one has a molecular weight of 250.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 62025249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).