5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole

C14H16N2O4 — CID 141299121

IUPAC5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole
SMILESCCCCOCc1cc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C14H16N2O4/c1-2-3-8-19-10-13-9-14(15-20-13)11-4-6-12(7-5-11)16(17)18/h4-7,9H,2-3,8,10H2,1H3
InChIKeyLYBUYACHINRCPI-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.57
Rot. Bonds7

About 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole

5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole (PubChem CID 141299121) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole
PubChem CID141299121
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole
SMILESCCCCOCc1cc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C14H16N2O4/c1-2-3-8-19-10-13-9-14(15-20-13)11-4-6-12(7-5-11)16(17)18/h4-7,9H,2-3,8,10H2,1H3
InChIKeyLYBUYACHINRCPI-UHFFFAOYSA-N
XLogP3.57
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate
CID 130348083
6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine
CID 126722711
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
4-(butoxymethyl)-2-nitroaniline
CID 62195712
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-(butoxymethyl)-4-nitrophenol
CID 177163753
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 16961243
5-(chloromethyl)-3-(4-pentoxyphenyl)-1,2-oxazole
CID 57498270

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole?
The IUPAC name of 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole (CID 141299121) is 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole.
What is the SMILES notation for 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole?
The canonical SMILES for 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole is CCCCOCc1cc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole?
The InChIKey is LYBUYACHINRCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-3-8-19-10-13-9-14(15-20-13)11-4-6-12(7-5-11)16(17)18/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole?
5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole has a molecular weight of 276.29 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole is sourced from PubChem (CID 141299121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).