[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate

C17H16N2O6 — CID 3291281

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCc2ccccc21
InChIInChI=1S/C17H16N2O6/c20-15(10-24-17(21)14-8-9-16(25-14)19(22)23)18-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,18,20)
InChIKeyQRKZZIPHKHTKCN-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.54
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 3291281) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate
PubChem CID3291281
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCc2ccccc21
InChIInChI=1S/C17H16N2O6/c20-15(10-24-17(21)14-8-9-16(25-14)19(22)23)18-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,18,20)
InChIKeyQRKZZIPHKHTKCN-UHFFFAOYSA-N
XLogP2.54
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 5-methylfuran-2-carboxylate
CID 2559719
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193989
2-(2-nitrophenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2633121
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methyl-5-nitrobenzoate
CID 60596516
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752033
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744213
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate (CID 3291281) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is QRKZZIPHKHTKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-15(10-24-17(21)14-8-9-16(25-14)19(22)23)18-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,8-9,13H,3,5,7,10H2,(H,18,20).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 344.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 3291281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).