2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile

C17H19N3O4 — CID 145384653

IUPAC2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile
SMILESCCCC(C#N)c1cc(OC)c(-c2c(C)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-5-6-12(9-18)13-8-16(23-4)14(7-15(13)20(21)22)17-10(2)19-24-11(17)3/h7-8,12H,5-6H2,1-4H3
InChIKeyHMUDZOBHSZADLN-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile

2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile (PubChem CID 145384653) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile.

Molecular Properties

Compound Name2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile
PubChem CID145384653
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile
SMILESCCCC(C#N)c1cc(OC)c(-c2c(C)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-5-6-12(9-18)13-8-16(23-4)14(7-15(13)20(21)22)17-10(2)19-24-11(17)3/h7-8,12H,5-6H2,1-4H3
InChIKeyHMUDZOBHSZADLN-UHFFFAOYSA-N
XLogP4.28
TPSA102.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.28
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

methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 26435273
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-N-(2-methoxyethyl)-3-nitroquinolin-4-amine;ethane
CID 145190462
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol
CID 163277239
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-N-pentan-3-ylaniline
CID 57465589
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
CID 122508090
2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
CID 116987688
[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125063
[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide
CID 163594397
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide
CID 99829047

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile?
The IUPAC name of 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile (CID 145384653) is 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile.
What is the SMILES notation for 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile?
The canonical SMILES for 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile is CCCC(C#N)c1cc(OC)c(-c2c(C)noc2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile?
The InChIKey is HMUDZOBHSZADLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-5-6-12(9-18)13-8-16(23-4)14(7-15(13)20(21)22)17-10(2)19-24-11(17)3/h7-8,12H,5-6H2,1-4H3.
What are the key properties of 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile?
2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile has a molecular weight of 329.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile is sourced from PubChem (CID 145384653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).