N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide

C12H16N2O5 — CID 104890441

IUPACN-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide
SMILESCCNC(=O)COc1ccc([N+](=O)[O-])cc1[C@H](C)O
InChIInChI=1S/C12H16N2O5/c1-3-13-12(16)7-19-11-5-4-9(14(17)18)6-10(11)8(2)15/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyIVVFXGWHSXBBRH-QMMMGPOBSA-N
MW268.27 g/mol
LogP1.16
Rot. Bonds6

About N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide

N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide (PubChem CID 104890441) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide
PubChem CID104890441
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide
SMILESCCNC(=O)COc1ccc([N+](=O)[O-])cc1[C@H](C)O
InChIInChI=1S/C12H16N2O5/c1-3-13-12(16)7-19-11-5-4-9(14(17)18)6-10(11)8(2)15/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyIVVFXGWHSXBBRH-QMMMGPOBSA-N
XLogP1.16
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylacetamide
CID 116541811
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone
CID 15508514
N-ethyl-2-[2-(1-hydroxyethyl)phenoxy]acetamide
CID 43504037
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
CID 104890180
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
N-cyclopropyl-3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890356

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide?
The IUPAC name of N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide (CID 104890441) is N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide is CCNC(=O)COc1ccc([N+](=O)[O-])cc1[C@H](C)O.
What is the InChIKey of N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide?
The InChIKey is IVVFXGWHSXBBRH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-13-12(16)7-19-11-5-4-9(14(17)18)6-10(11)8(2)15/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)/t8-/m0/s1.
What are the key properties of N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide?
N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide has a molecular weight of 268.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide is sourced from PubChem (CID 104890441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).