[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

C18H16N2O7S — CID 8525065

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1ccc2c(c1)OCCO2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7S/c21-17(19-13-3-1-2-4-14(13)20(23)24)10-27-18(22)11-28-12-5-6-15-16(9-12)26-8-7-25-15/h1-6,9H,7-8,10-11H2,(H,19,21)
InChIKeyIYNLDDDVMCMFQP-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.64
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (PubChem CID 8525065) has the molecular formula C18H16N2O7S and a molecular weight of 404.40 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
PubChem CID8525065
Molecular FormulaC18H16N2O7S
Molecular Weight404.40 g/mol
Exact Mass404.07
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1ccc2c(c1)OCCO2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7S/c21-17(19-13-3-1-2-4-14(13)20(23)24)10-27-18(22)11-28-12-5-6-15-16(9-12)26-8-7-25-15/h1-6,9H,7-8,10-11H2,(H,19,21)
InChIKeyIYNLDDDVMCMFQP-UHFFFAOYSA-N
XLogP2.64
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
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

[2-(2-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872021
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872009
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795675
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 35777918
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871992
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7990688
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 4785072
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655698
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8845668

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (CID 8525065) is [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is O=C(COC(=O)CSc1ccc2c(c1)OCCO2)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The InChIKey is IYNLDDDVMCMFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7S/c21-17(19-13-3-1-2-4-14(13)20(23)24)10-27-18(22)11-28-12-5-6-15-16(9-12)26-8-7-25-15/h1-6,9H,7-8,10-11H2,(H,19,21).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate has a molecular weight of 404.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is sourced from PubChem (CID 8525065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).