[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

C19H17ClN2O7 — CID 16595360

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O7/c20-13-2-3-14(15(10-13)22(25)26)19(24)29-11-18(23)21-6-5-12-1-4-16-17(9-12)28-8-7-27-16/h1-4,9-10H,5-8,11H2,(H,21,23)
InChIKeyKWYSOMXXVVXKRU-UHFFFAOYSA-N
MW420.81 g/mol
LogP2.54
Rot. Bonds7

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

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 16595360) has the molecular formula C19H17ClN2O7 and a molecular weight of 420.81 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID16595360
Molecular FormulaC19H17ClN2O7
Molecular Weight420.81 g/mol
Exact Mass420.07
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O7/c20-13-2-3-14(15(10-13)22(25)26)19(24)29-11-18(23)21-6-5-12-1-4-16-17(9-12)28-8-7-27-16/h1-4,9-10H,5-8,11H2,(H,21,23)
InChIKeyKWYSOMXXVVXKRU-UHFFFAOYSA-N
XLogP2.54
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 52.54
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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Launch Full Analysis

Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 16595160
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 16595939
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate
CID 16961982
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 16595475
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9403301
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655698
2-(2,5-dichlorophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 24681127
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 8865202

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 16595360) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is KWYSOMXXVVXKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O7/c20-13-2-3-14(15(10-13)22(25)26)19(24)29-11-18(23)21-6-5-12-1-4-16-17(9-12)28-8-7-27-16/h1-4,9-10H,5-8,11H2,(H,21,23).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 420.81 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 16595360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).