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

C15H16N2O7 — CID 4003665

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)C2=COCCO2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H16N2O7/c1-9-5-11(12(17(20)21)6-10(9)2)16-14(18)8-24-15(19)13-7-22-3-4-23-13/h5-7H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyVLZXCRPRSSLIFM-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.58
Rot. Bonds5

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

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 4003665) has the molecular formula C15H16N2O7 and a molecular weight of 336.30 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID4003665
Molecular FormulaC15H16N2O7
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)C2=COCCO2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H16N2O7/c1-9-5-11(12(17(20)21)6-10(9)2)16-14(18)8-24-15(19)13-7-22-3-4-23-13/h5-7H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyVLZXCRPRSSLIFM-UHFFFAOYSA-N
XLogP1.58
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.58
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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 4003665) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1cc(NC(=O)COC(=O)C2=COCCO2)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is VLZXCRPRSSLIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7/c1-9-5-11(12(17(20)21)6-10(9)2)16-14(18)8-24-15(19)13-7-22-3-4-23-13/h5-7H,3-4,8H2,1-2H3,(H,16,18).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 336.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 4003665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).