4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one

C10H9N3O4 — CID 88694497

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one
SMILESCC(=O)C(Cc1cccc2nonc12)[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4/c1-6(14)9(13(15)16)5-7-3-2-4-8-10(7)12-17-11-8/h2-4,9H,5H2,1H3
InChIKeyZWTCXCQNRZENLI-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.00
Rot. Bonds4

About 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one

4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one (PubChem CID 88694497) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one
PubChem CID88694497
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one
SMILESCC(=O)C(Cc1cccc2nonc12)[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4/c1-6(14)9(13(15)16)5-7-3-2-4-8-10(7)12-17-11-8/h2-4,9H,5H2,1H3
InChIKeyZWTCXCQNRZENLI-UHFFFAOYSA-N
XLogP1.00
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.00
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'}

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Related Compounds

(E)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)-1-phenylprop-2-en-1-one
CID 44614306
(E)-1-(4-nitrophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
CID 44614309
(E)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-1-phenylprop-2-en-1-one
CID 127033259
(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 44614583
1-(Benzo[c][1,2,5]oxadiazol-4-yl)ethanone
CID 59090898
1-(2,1,3-Benzoxadiazol-5-yl)-3-(4-fluorophenyl)propan-2-one
CID 165084304
(E)-3-(2,1,3-benzoxadiazol-4-yl)-1-phenylprop-2-en-1-one
CID 19815908
1-(1-Oxido-2,1,3-benzoxadiazol-1-ium-4-yl)ethanone
CID 21548187
1-(1-Oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone
CID 2778655
3-(2,1,3-Benzoxadiazol-4-yl)-4-nitrobutanal
CID 20432975
3-(2,1,3-Benzoxadiazol-5-ylmethylidene)pentane-2,4-dione
CID 20722951
1-(2,1,3-Benzoxadiazol-5-yl)-2-methylpropan-1-one
CID 23540418

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one (CID 88694497) is 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one is CC(=O)C(Cc1cccc2nonc12)[N+](=O)[O-].
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one?
The InChIKey is ZWTCXCQNRZENLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-6(14)9(13(15)16)5-7-3-2-4-8-10(7)12-17-11-8/h2-4,9H,5H2,1H3.
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one?
4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one has a molecular weight of 235.20 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one is sourced from PubChem (CID 88694497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).