1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone

C11H10N4O4 — CID 106597317

IUPAC1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1Oc1ncn(C)n1
InChIInChI=1S/C11H10N4O4/c1-7(16)9-5-8(15(17)18)3-4-10(9)19-11-12-6-14(2)13-11/h3-6H,1-2H3
InChIKeyBQQFIEKQNJMIJO-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.72
Rot. Bonds4

About 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone

1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone (PubChem CID 106597317) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone
PubChem CID106597317
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1Oc1ncn(C)n1
InChIInChI=1S/C11H10N4O4/c1-7(16)9-5-8(15(17)18)3-4-10(9)19-11-12-6-14(2)13-11/h3-6H,1-2H3
InChIKeyBQQFIEKQNJMIJO-UHFFFAOYSA-N
XLogP1.72
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.72
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-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
1-[2-(4-chlorophenoxy)-5-nitrophenyl]ethanone
CID 62873585
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
1-[2-(2-bromophenoxy)-5-nitrophenyl]ethanone
CID 62871575
O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
CID 72735076
1-[2-(2-bromo-4-methylphenoxy)-5-nitrophenyl]ethanone
CID 62871942
1-[2-(3-methoxyphenoxy)-5-nitrophenyl]ethanone
CID 62873224
1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone
CID 116801632
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone
CID 116541603

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone (CID 106597317) is 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1Oc1ncn(C)n1.
What is the InChIKey of 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone?
The InChIKey is BQQFIEKQNJMIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-7(16)9-5-8(15(17)18)3-4-10(9)19-11-12-6-14(2)13-11/h3-6H,1-2H3.
What are the key properties of 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone?
1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone has a molecular weight of 262.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone is sourced from PubChem (CID 106597317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).