N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide

C12H16N2O5 — CID 115283580

IUPACN-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
SMILESCC(CCO)NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-9(6-7-15)13-12(16)8-19-11-5-3-2-4-10(11)14(17)18/h2-5,9,15H,6-8H2,1H3,(H,13,16)
InChIKeyRZZOWQSQVYJFER-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.86
Rot. Bonds7

About N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide

N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide (PubChem CID 115283580) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
PubChem CID115283580
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
SMILESCC(CCO)NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-9(6-7-15)13-12(16)8-19-11-5-3-2-4-10(11)14(17)18/h2-5,9,15H,6-8H2,1H3,(H,13,16)
InChIKeyRZZOWQSQVYJFER-UHFFFAOYSA-N
XLogP0.86
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.86
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

N-[(2S)-1-methoxypropan-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7858942
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
2-(2-nitrophenoxy)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 8700559
2-(2-nitrophenoxy)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 8700556
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046
N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide
CID 7819293
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7503595
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 17425695
N-(4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 134023288
(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120614484
4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid
CID 120702454
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide (CID 115283580) is N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide is CC(CCO)NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is RZZOWQSQVYJFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-9(6-7-15)13-12(16)8-19-11-5-3-2-4-10(11)14(17)18/h2-5,9,15H,6-8H2,1H3,(H,13,16).
What are the key properties of N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide?
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 268.27 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 115283580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).