[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate

C17H14N2O7 — CID 2622390

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N2O7/c20-16(18-12-4-5-14-15(9-12)25-7-6-24-14)10-26-17(21)11-2-1-3-13(8-11)19(22)23/h1-5,8-9H,6-7,10H2,(H,18,20)
InChIKeyYZPSCOKTPIGMDA-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.16
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2622390) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate
PubChem CID2622390
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N2O7/c20-16(18-12-4-5-14-15(9-12)25-7-6-24-14)10-26-17(21)11-2-1-3-13(8-11)19(22)23/h1-5,8-9H,6-7,10H2,(H,18,20)
InChIKeyYZPSCOKTPIGMDA-UHFFFAOYSA-N
XLogP2.16
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.16
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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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-(3-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655612
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 18077291
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromobenzoate
CID 7959084
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623672
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 2503162
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5007783

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate (CID 2622390) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is YZPSCOKTPIGMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c20-16(18-12-4-5-14-15(9-12)25-7-6-24-14)10-26-17(21)11-2-1-3-13(8-11)19(22)23/h1-5,8-9H,6-7,10H2,(H,18,20).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 358.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2622390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).