[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H13NO7 — CID 7395520

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C2=COCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO7/c1-9-2-3-10(6-11(9)15(18)19)12(16)7-22-14(17)13-8-20-4-5-21-13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyHFDLZTFSSTYZJR-UHFFFAOYSA-N
MW307.26 g/mol
LogP1.52
Rot. Bonds5

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7395520) has the molecular formula C14H13NO7 and a molecular weight of 307.26 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7395520
Molecular FormulaC14H13NO7
Molecular Weight307.26 g/mol
Exact Mass307.07
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C2=COCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO7/c1-9-2-3-10(6-11(9)15(18)19)12(16)7-22-14(17)13-8-20-4-5-21-13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyHFDLZTFSSTYZJR-UHFFFAOYSA-N
XLogP1.52
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.52
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

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552909
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341793
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16529402
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7395520) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1ccc(C(=O)COC(=O)C2=COCCO2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is HFDLZTFSSTYZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7/c1-9-2-3-10(6-11(9)15(18)19)12(16)7-22-14(17)13-8-20-4-5-21-13/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 307.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7395520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).