1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one

C10H8N2O4 — CID 83859210

IUPAC1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C10H8N2O4/c1-6(13)5-9-11-7-3-2-4-8(12(14)15)10(7)16-9/h2-4H,5H2,1H3
InChIKeyQSUYJUOPKMIALN-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.87
Rot. Bonds3

About 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one

1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one (PubChem CID 83859210) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one
PubChem CID83859210
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C10H8N2O4/c1-6(13)5-9-11-7-3-2-4-8(12(14)15)10(7)16-9/h2-4H,5H2,1H3
InChIKeyQSUYJUOPKMIALN-UHFFFAOYSA-N
XLogP1.87
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.87
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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Related Compounds

ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one
CID 83868132
1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one
CID 114003688
N-(7-nitro-1,3-benzothiazol-2-yl)acetamide
CID 5004315
2-ethyl-5,7-dinitro-1,3-benzoxazole
CID 154087764
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
1-(2,4-dinitronaphthalen-1-yl)propan-2-one
CID 15546460
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
2-(2-methyl-8-nitroquinolin-3-yl)acetic acid
CID 164563339
7-(bromomethyl)-2-nitro-1,3-benzoxazole
CID 130837894
3-methyl-6-nitrodibenzofuran
CID 129136915

Frequently Asked Questions

What is the IUPAC name of 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one?
The IUPAC name of 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one (CID 83859210) is 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one?
The canonical SMILES for 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one is CC(=O)Cc1nc2cccc([N+](=O)[O-])c2o1.
What is the InChIKey of 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one?
The InChIKey is QSUYJUOPKMIALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-6(13)5-9-11-7-3-2-4-8(12(14)15)10(7)16-9/h2-4H,5H2,1H3.
What are the key properties of 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one?
1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one has a molecular weight of 220.18 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one is sourced from PubChem (CID 83859210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).