ethane;2-(2-nitrophenyl)-1,3-oxazole

C13H18N2O3 — CID 91192753

IUPACethane;2-(2-nitrophenyl)-1,3-oxazole
SMILESCC.CC.O=[N+]([O-])c1ccccc1-c1ncco1
InChIInChI=1S/C9H6N2O3.2C2H6/c12-11(13)8-4-2-1-3-7(8)9-10-5-6-14-9;2*1-2/h1-6H;2*1-2H3
InChIKeyAEUBKCFILXEJPU-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.30
Rot. Bonds2

About ethane;2-(2-nitrophenyl)-1,3-oxazole

ethane;2-(2-nitrophenyl)-1,3-oxazole (PubChem CID 91192753) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethane;2-(2-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Nameethane;2-(2-nitrophenyl)-1,3-oxazole
PubChem CID91192753
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethane;2-(2-nitrophenyl)-1,3-oxazole
SMILESCC.CC.O=[N+]([O-])c1ccccc1-c1ncco1
InChIInChI=1S/C9H6N2O3.2C2H6/c12-11(13)8-4-2-1-3-7(8)9-10-5-6-14-9;2*1-2/h1-6H;2*1-2H3
InChIKeyAEUBKCFILXEJPU-UHFFFAOYSA-N
XLogP4.30
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2-nitro-5-phenoxyphenyl)-1,3-oxazole
CID 56628535
2-[2-(2-nitrophenyl)ethenyl]-1,3-oxazole
CID 175956037
2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane
CID 91208762
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571
5-methyl-4-(2-nitrophenyl)-1,2-oxazole
CID 21271820
N-methyl-2-(2-nitrophenyl)pyrimidin-4-amine
CID 62191141
2,4-dimethyl-5-(2-nitrophenyl)pyridine
CID 121389109
4-(2-nitrophenyl)-2-phenylpyridine
CID 102105042
1-(1,3-oxazol-2-yl)anthracene-9,10-dione
CID 57161600
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 65287934
5-(2-nitrophenyl)-1-propan-2-ylpyrazole
CID 22493341
[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324782

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-nitrophenyl)-1,3-oxazole?
The IUPAC name of ethane;2-(2-nitrophenyl)-1,3-oxazole (CID 91192753) is ethane;2-(2-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for ethane;2-(2-nitrophenyl)-1,3-oxazole?
The canonical SMILES for ethane;2-(2-nitrophenyl)-1,3-oxazole is CC.CC.O=[N+]([O-])c1ccccc1-c1ncco1.
What is the InChIKey of ethane;2-(2-nitrophenyl)-1,3-oxazole?
The InChIKey is AEUBKCFILXEJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3.2C2H6/c12-11(13)8-4-2-1-3-7(8)9-10-5-6-14-9;2*1-2/h1-6H;2*1-2H3.
What are the key properties of ethane;2-(2-nitrophenyl)-1,3-oxazole?
ethane;2-(2-nitrophenyl)-1,3-oxazole has a molecular weight of 250.30 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 91192753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).