2-amino-1-(3,5-dinitrophenyl)ethanone

C8H7N3O5 — CID 165357748

IUPAC2-amino-1-(3,5-dinitrophenyl)ethanone
SMILESNCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O5/c9-4-8(12)5-1-6(10(13)14)3-7(2-5)11(15)16/h1-3H,4,9H2
InChIKeyYTMYTWBDRNVREW-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.64
Rot. Bonds4

About 2-amino-1-(3,5-dinitrophenyl)ethanone

2-amino-1-(3,5-dinitrophenyl)ethanone (PubChem CID 165357748) has the molecular formula C8H7N3O5 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-amino-1-(3,5-dinitrophenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3,5-dinitrophenyl)ethanone
PubChem CID165357748
Molecular FormulaC8H7N3O5
Molecular Weight225.16 g/mol
Exact Mass225.04
IUPAC Name2-amino-1-(3,5-dinitrophenyl)ethanone
SMILESNCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O5/c9-4-8(12)5-1-6(10(13)14)3-7(2-5)11(15)16/h1-3H,4,9H2
InChIKeyYTMYTWBDRNVREW-UHFFFAOYSA-N
XLogP0.64
TPSA129.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,5-dinitrobenzamide;hydrochloride
CID 172864761
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
[2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate
CID 71664043
3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol
CID 91415518
2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride
CID 158684921
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium
CID 7072769
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
tris((3,5-dinitrophenyl)-hydroxysilane);oxygen(2-);vanadium(2+)
CID 173459011
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5-dinitrophenyl)ethanone?
The IUPAC name of 2-amino-1-(3,5-dinitrophenyl)ethanone (CID 165357748) is 2-amino-1-(3,5-dinitrophenyl)ethanone.
What is the SMILES notation for 2-amino-1-(3,5-dinitrophenyl)ethanone?
The canonical SMILES for 2-amino-1-(3,5-dinitrophenyl)ethanone is NCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-1-(3,5-dinitrophenyl)ethanone?
The InChIKey is YTMYTWBDRNVREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O5/c9-4-8(12)5-1-6(10(13)14)3-7(2-5)11(15)16/h1-3H,4,9H2.
What are the key properties of 2-amino-1-(3,5-dinitrophenyl)ethanone?
2-amino-1-(3,5-dinitrophenyl)ethanone has a molecular weight of 225.16 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,5-dinitrophenyl)ethanone is sourced from PubChem (CID 165357748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).