4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one

C11H12N4O4 — CID 75484418

IUPAC4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CCOc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C11H12N4O4/c1-13-8-12-14(11(13)16)6-7-19-10-5-3-2-4-9(10)15(17)18/h2-5,8H,6-7H2,1H3
InChIKeyVNCUESXXRFDFGU-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.57
Rot. Bonds5

About 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one

4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one (PubChem CID 75484418) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one
PubChem CID75484418
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CCOc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C11H12N4O4/c1-13-8-12-14(11(13)16)6-7-19-10-5-3-2-4-9(10)15(17)18/h2-5,8H,6-7H2,1H3
InChIKeyVNCUESXXRFDFGU-UHFFFAOYSA-N
XLogP0.57
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]aniline
CID 21205906
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole
CID 118636159
1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 60517415
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one (CID 75484418) is 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one is Cn1cnn(CCOc2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one?
The InChIKey is VNCUESXXRFDFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-13-8-12-14(11(13)16)6-7-19-10-5-3-2-4-9(10)15(17)18/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one?
4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one has a molecular weight of 264.24 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 75484418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).