2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione

C16H16N2O7S — CID 11406350

IUPAC2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1nc(C)c(C)o1
InChIInChI=1S/C16H16N2O7S/c1-8-10(3)25-16(17-8)14(9(2)19)15(20)12-6-5-11(26(4,23)24)7-13(12)18(21)22/h5-7,14H,1-4H3
InChIKeyNLQRIYGLIDRGEO-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.16
Rot. Bonds6

About 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione

2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione (PubChem CID 11406350) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione
PubChem CID11406350
Molecular FormulaC16H16N2O7S
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Name2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1nc(C)c(C)o1
InChIInChI=1S/C16H16N2O7S/c1-8-10(3)25-16(17-8)14(9(2)19)15(20)12-6-5-11(26(4,23)24)7-13(12)18(21)22/h5-7,14H,1-4H3
InChIKeyNLQRIYGLIDRGEO-UHFFFAOYSA-N
XLogP2.16
TPSA137.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione?
The IUPAC name of 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione (CID 11406350) is 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione?
The canonical SMILES for 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione is CC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1nc(C)c(C)o1.
What is the InChIKey of 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione?
The InChIKey is NLQRIYGLIDRGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S/c1-8-10(3)25-16(17-8)14(9(2)19)15(20)12-6-5-11(26(4,23)24)7-13(12)18(21)22/h5-7,14H,1-4H3.
What are the key properties of 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione?
2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione has a molecular weight of 380.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione is sourced from PubChem (CID 11406350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).