1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone

C15H12N4O5 — CID 7272313

IUPAC1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone
SMILESCOc1ccc(C(=O)COn2nnc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C15H12N4O5/c1-23-12-5-2-10(3-6-12)15(20)9-24-18-14-8-11(19(21)22)4-7-13(14)16-17-18/h2-8H,9H2,1H3
InChIKeyJJFNTWXJPSDXKW-UHFFFAOYSA-N
MW328.28 g/mol
LogP1.66
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone

1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone (PubChem CID 7272313) has the molecular formula C15H12N4O5 and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone
PubChem CID7272313
Molecular FormulaC15H12N4O5
Molecular Weight328.28 g/mol
Exact Mass328.08
IUPAC Name1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone
SMILESCOc1ccc(C(=O)COn2nnc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C15H12N4O5/c1-23-12-5-2-10(3-6-12)15(20)9-24-18-14-8-11(19(21)22)4-7-13(14)16-17-18/h2-8H,9H2,1H3
InChIKeyJJFNTWXJPSDXKW-UHFFFAOYSA-N
XLogP1.66
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-(3,4-dichlorophenyl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 4132630
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 46496939
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 3979689
6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699377
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10565708
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
1-(chloromethyl)-6-nitrobenzotriazole
CID 134294818
CID 101485462
CID 101485462
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone (CID 7272313) is 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone is COc1ccc(C(=O)COn2nnc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone?
The InChIKey is JJFNTWXJPSDXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5/c1-23-12-5-2-10(3-6-12)15(20)9-24-18-14-8-11(19(21)22)4-7-13(14)16-17-18/h2-8H,9H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone?
1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone has a molecular weight of 328.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone is sourced from PubChem (CID 7272313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).