N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide

C13H18N2O5 — CID 103602216

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
SMILESCCC(CO)(CO)NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-2-13(8-16,9-17)14-12(18)7-10-5-3-4-6-11(10)15(19)20/h3-6,16-17H,2,7-9H2,1H3,(H,14,18)
InChIKeyVTAFXNKLKQULPS-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.39
Rot. Bonds7

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide (PubChem CID 103602216) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
PubChem CID103602216
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
SMILESCCC(CO)(CO)NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-2-13(8-16,9-17)14-12(18)7-10-5-3-4-6-11(10)15(19)20/h3-6,16-17H,2,7-9H2,1H3,(H,14,18)
InChIKeyVTAFXNKLKQULPS-UHFFFAOYSA-N
XLogP0.39
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.39
H-Bond Donors ≤ 53
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-[2-ethyl-2-(hydroxymethyl)butyl]-2-(2-nitrophenyl)acetamide
CID 103843631
N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 62520470
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
N-(1-hydroxypropan-2-yl)-2-(2-nitrophenyl)acetamide
CID 43418816
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
methyl 2-methyl-2-[[2-(2-nitrophenyl)acetyl]amino]pentanoate
CID 134034462
2-(2-nitrophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 874422
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
CID 107845705
N-[2-(methylamino)-2-oxoethoxy]-2-(2-nitrophenyl)acetamide
CID 110495684
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide (CID 103602216) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide is CCC(CO)(CO)NC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide?
The InChIKey is VTAFXNKLKQULPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-13(8-16,9-17)14-12(18)7-10-5-3-4-6-11(10)15(19)20/h3-6,16-17H,2,7-9H2,1H3,(H,14,18).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide has a molecular weight of 282.30 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 103602216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).