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

C14H14N2O7 — CID 2587809

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1c(NC(=O)COC(=O)C2=COCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O7/c1-9-10(3-2-4-11(9)16(19)20)15-13(17)8-23-14(18)12-7-21-5-6-22-12/h2-4,7H,5-6,8H2,1H3,(H,15,17)
InChIKeyYNDQYEDGSJHUJO-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.27
Rot. Bonds5

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

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2587809) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2587809
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1c(NC(=O)COC(=O)C2=COCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O7/c1-9-10(3-2-4-11(9)16(19)20)15-13(17)8-23-14(18)12-7-21-5-6-22-12/h2-4,7H,5-6,8H2,1H3,(H,15,17)
InChIKeyYNDQYEDGSJHUJO-UHFFFAOYSA-N
XLogP1.27
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2587809) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1c(NC(=O)COC(=O)C2=COCCO2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is YNDQYEDGSJHUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O7/c1-9-10(3-2-4-11(9)16(19)20)15-13(17)8-23-14(18)12-7-21-5-6-22-12/h2-4,7H,5-6,8H2,1H3,(H,15,17).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 322.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2587809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).