2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone

C14H12N4O5 — CID 170860355

IUPAC2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone
SMILESNCC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O5/c15-8-14(19)9-2-1-3-10(6-9)16-12-5-4-11(17(20)21)7-13(12)18(22)23/h1-7,16H,8,15H2
InChIKeyAJKRCLPMFHOMCH-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.39
Rot. Bonds6

About 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone

2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone (PubChem CID 170860355) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone
PubChem CID170860355
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone
SMILESNCC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O5/c15-8-14(19)9-2-1-3-10(6-9)16-12-5-4-11(17(20)21)7-13(12)18(22)23/h1-7,16H,8,15H2
InChIKeyAJKRCLPMFHOMCH-UHFFFAOYSA-N
XLogP2.39
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

decyl 3-(2,4-dinitroanilino)benzoate
CID 3094919
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
CID 3098044
3-(4-bromo-2-nitroanilino)benzamide
CID 107810089
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide
CID 9251606
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone?
The IUPAC name of 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone (CID 170860355) is 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone is NCC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone?
The InChIKey is AJKRCLPMFHOMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c15-8-14(19)9-2-1-3-10(6-9)16-12-5-4-11(17(20)21)7-13(12)18(22)23/h1-7,16H,8,15H2.
What are the key properties of 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone?
2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone has a molecular weight of 316.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone is sourced from PubChem (CID 170860355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).