2-nitro-N-[(3-nitrophenyl)methyl]acetamide

C9H9N3O5 — CID 12512112

IUPAC2-nitro-N-[(3-nitrophenyl)methyl]acetamide
SMILESO=C(C[N+](=O)[O-])NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O5/c13-9(6-11(14)15)10-5-7-2-1-3-8(4-7)12(16)17/h1-4H,5-6H2,(H,10,13)
InChIKeySJDXFVHDEOOWLO-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.49
Rot. Bonds5

About 2-nitro-N-[(3-nitrophenyl)methyl]acetamide

2-nitro-N-[(3-nitrophenyl)methyl]acetamide (PubChem CID 12512112) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-nitro-N-[(3-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-nitro-N-[(3-nitrophenyl)methyl]acetamide
PubChem CID12512112
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Name2-nitro-N-[(3-nitrophenyl)methyl]acetamide
SMILESO=C(C[N+](=O)[O-])NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O5/c13-9(6-11(14)15)10-5-7-2-1-3-8(4-7)12(16)17/h1-4H,5-6H2,(H,10,13)
InChIKeySJDXFVHDEOOWLO-UHFFFAOYSA-N
XLogP0.49
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.49
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'}

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Related Compounds

2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880
N-[(3-nitrophenyl)methyl]but-2-enamide
CID 78978970
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 112693194
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(3-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-nitro-N-[(3-nitrophenyl)methyl]acetamide (CID 12512112) is 2-nitro-N-[(3-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-nitro-N-[(3-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-nitro-N-[(3-nitrophenyl)methyl]acetamide is O=C(C[N+](=O)[O-])NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-N-[(3-nitrophenyl)methyl]acetamide?
The InChIKey is SJDXFVHDEOOWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5/c13-9(6-11(14)15)10-5-7-2-1-3-8(4-7)12(16)17/h1-4H,5-6H2,(H,10,13).
What are the key properties of 2-nitro-N-[(3-nitrophenyl)methyl]acetamide?
2-nitro-N-[(3-nitrophenyl)methyl]acetamide has a molecular weight of 239.19 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(3-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 12512112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).