(5-acetamido-2-nitrophenyl)methyl acetate

C11H12N2O5 — CID 12004239

IUPAC(5-acetamido-2-nitrophenyl)methyl acetate
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c(COC(C)=O)c1
InChIInChI=1S/C11H12N2O5/c1-7(14)12-10-3-4-11(13(16)17)9(5-10)6-18-8(2)15/h3-5H,6H2,1-2H3,(H,12,14)
InChIKeyUVULYFGEAPLFHW-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.62
Rot. Bonds4

About (5-acetamido-2-nitrophenyl)methyl acetate

(5-acetamido-2-nitrophenyl)methyl acetate (PubChem CID 12004239) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is (5-acetamido-2-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(5-acetamido-2-nitrophenyl)methyl acetate
PubChem CID12004239
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name(5-acetamido-2-nitrophenyl)methyl acetate
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c(COC(C)=O)c1
InChIInChI=1S/C11H12N2O5/c1-7(14)12-10-3-4-11(13(16)17)9(5-10)6-18-8(2)15/h3-5H,6H2,1-2H3,(H,12,14)
InChIKeyUVULYFGEAPLFHW-UHFFFAOYSA-N
XLogP1.62
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.62
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 (5-acetamido-2-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

2-(5-acetamido-2-nitrophenyl)acetic acid
CID 86172139
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
CID 165176772
(3,4-dinitrophenyl)methyl acetate
CID 152629976
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805
(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate
CID 87975197
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
[2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate
CID 171526483
[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate
CID 67361230

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-2-nitrophenyl)methyl acetate?
The IUPAC name of (5-acetamido-2-nitrophenyl)methyl acetate (CID 12004239) is (5-acetamido-2-nitrophenyl)methyl acetate.
What is the SMILES notation for (5-acetamido-2-nitrophenyl)methyl acetate?
The canonical SMILES for (5-acetamido-2-nitrophenyl)methyl acetate is CC(=O)Nc1ccc([N+](=O)[O-])c(COC(C)=O)c1.
What is the InChIKey of (5-acetamido-2-nitrophenyl)methyl acetate?
The InChIKey is UVULYFGEAPLFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7(14)12-10-3-4-11(13(16)17)9(5-10)6-18-8(2)15/h3-5H,6H2,1-2H3,(H,12,14).
What are the key properties of (5-acetamido-2-nitrophenyl)methyl acetate?
(5-acetamido-2-nitrophenyl)methyl acetate has a molecular weight of 252.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-2-nitrophenyl)methyl acetate is sourced from PubChem (CID 12004239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).