5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one

C11H10N2O5 — CID 62040396

IUPAC5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
SMILESCCC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H10N2O5/c1-2-8(14)6-12-9-5-7(13(16)17)3-4-10(9)18-11(12)15/h3-5H,2,6H2,1H3
InChIKeyLWQLAFKAKMRSON-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.48
Rot. Bonds4

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

5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one (PubChem CID 62040396) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
PubChem CID62040396
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
SMILESCCC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H10N2O5/c1-2-8(14)6-12-9-5-7(13(16)17)3-4-10(9)18-11(12)15/h3-5H,2,6H2,1H3
InChIKeyLWQLAFKAKMRSON-UHFFFAOYSA-N
XLogP1.48
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.48
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-(2-oxobutyl)-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

5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
N-(2,6-diethylphenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 32892125
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
CID 35353500
3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one
CID 39538205
N-(2-fluoro-5-nitrophenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353920
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
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
N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 87019557

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one (CID 62040396) is 5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one is CCC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one?
The InChIKey is LWQLAFKAKMRSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-2-8(14)6-12-9-5-7(13(16)17)3-4-10(9)18-11(12)15/h3-5H,2,6H2,1H3.
What are the key properties of 5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one?
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one has a molecular weight of 250.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 62040396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).