ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate

C15H20N2O6 — CID 54331301

IUPACethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate
SMILESCCCCC(=O)N(CC(=O)OCC)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C15H20N2O6/c1-3-5-6-14(19)16(10-15(20)23-4-2)12-8-7-11(17(21)22)9-13(12)18/h7-9,18H,3-6,10H2,1-2H3
InChIKeySYNQTXISOMYGNO-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.39
Rot. Bonds8

About ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate

ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate (PubChem CID 54331301) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate
PubChem CID54331301
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate
SMILESCCCCC(=O)N(CC(=O)OCC)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C15H20N2O6/c1-3-5-6-14(19)16(10-15(20)23-4-2)12-8-7-11(17(21)22)9-13(12)18/h7-9,18H,3-6,10H2,1-2H3
InChIKeySYNQTXISOMYGNO-UHFFFAOYSA-N
XLogP2.39
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.39
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

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CID 165349673
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CID 144742944
(2,4-dinitrophenyl) pentanoate
CID 71404931
N-(2,4-dinitrophenyl)butanehydrazide
CID 132775513
ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
CID 61073740
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
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ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate?
The IUPAC name of ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate (CID 54331301) is ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate?
The canonical SMILES for ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate is CCCCC(=O)N(CC(=O)OCC)c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate?
The InChIKey is SYNQTXISOMYGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-3-5-6-14(19)16(10-15(20)23-4-2)12-8-7-11(17(21)22)9-13(12)18/h7-9,18H,3-6,10H2,1-2H3.
What are the key properties of ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate?
ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate has a molecular weight of 324.33 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate is sourced from PubChem (CID 54331301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).