N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide

C12H16N2O4 — CID 47413238

IUPACN-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9(2)18-8-12(15)13-7-10-5-3-4-6-11(10)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyBSIUEAOIKTUFBS-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.64
Rot. Bonds6

About N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide

N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide (PubChem CID 47413238) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
PubChem CID47413238
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9(2)18-8-12(15)13-7-10-5-3-4-6-11(10)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyBSIUEAOIKTUFBS-UHFFFAOYSA-N
XLogP1.64
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylphenyl)methyl]-2-propan-2-yloxyacetamide
CID 112692670
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
(2-nitrophenyl)methylcarbamic acid
CID 18621803
2-(2-nitrophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 92672267
N-[[2-(methoxymethyl)phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 32602817
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 65227998
N-(2-hydroxy-6-nitrophenyl)-2-propan-2-yloxyacetamide
CID 107681464
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671354
2-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87004950

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide?
The IUPAC name of N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide (CID 47413238) is N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide is CC(C)OCC(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide?
The InChIKey is BSIUEAOIKTUFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(2)18-8-12(15)13-7-10-5-3-4-6-11(10)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15).
What are the key properties of N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide?
N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide has a molecular weight of 252.27 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 47413238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).