[2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate

C13H16N2O5 — CID 171526483

IUPAC[2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate
SMILESCC(=O)OCc1cccc([N+](=O)[O-])c1NC(=O)C(C)C
InChIInChI=1S/C13H16N2O5/c1-8(2)13(17)14-12-10(7-20-9(3)16)5-4-6-11(12)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,17)
InChIKeyZYLIJXUNIDVVSA-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.25
Rot. Bonds5

About [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate

[2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate (PubChem CID 171526483) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate.

Molecular Properties

Compound Name[2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate
PubChem CID171526483
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate
SMILESCC(=O)OCc1cccc([N+](=O)[O-])c1NC(=O)C(C)C
InChIInChI=1S/C13H16N2O5/c1-8(2)13(17)14-12-10(7-20-9(3)16)5-4-6-11(12)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,17)
InChIKeyZYLIJXUNIDVVSA-UHFFFAOYSA-N
XLogP2.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
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'}

Analyze [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239
3-amino-N-(2-fluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309744
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81310807
(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81309749
2-bromo-N-(2-hydroxy-6-nitrophenyl)propanamide
CID 107906031
(3-bromo-2-nitrophenyl)methyl acetate
CID 59548685
4-amino-N-(2-fluoro-6-nitrophenyl)-2-methylbutanamide
CID 81310021
N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylbutanamide
CID 81310717
N-(2-amino-6-nitrophenyl)acetamide
CID 67947056
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
3-amino-N-(2-fluoro-6-nitrophenyl)-2-methoxypropanamide
CID 106113239

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate?
The IUPAC name of [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate (CID 171526483) is [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate.
What is the SMILES notation for [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate?
The canonical SMILES for [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate is CC(=O)OCc1cccc([N+](=O)[O-])c1NC(=O)C(C)C.
What is the InChIKey of [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate?
The InChIKey is ZYLIJXUNIDVVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(2)13(17)14-12-10(7-20-9(3)16)5-4-6-11(12)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,17).
What are the key properties of [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate?
[2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate has a molecular weight of 280.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate is sourced from PubChem (CID 171526483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).