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

C8H5Cl2N3O5 — CID 2786287

IUPAC1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone
SMILESNc1c(C(=O)C(Cl)Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl2N3O5/c9-8(10)7(14)4-1-3(12(15)16)2-5(6(4)11)13(17)18/h1-2,8H,11H2
InChIKeyVPTWBGHFQJKHRH-UHFFFAOYSA-N
MW294.05 g/mol
LogP2.07
Rot. Bonds4

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

1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone (PubChem CID 2786287) has the molecular formula C8H5Cl2N3O5 and a molecular weight of 294.05 g/mol. Its IUPAC name is 1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone.

Molecular Properties

Compound Name1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone
PubChem CID2786287
Molecular FormulaC8H5Cl2N3O5
Molecular Weight294.05 g/mol
Exact Mass292.96
IUPAC Name1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone
SMILESNc1c(C(=O)C(Cl)Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl2N3O5/c9-8(10)7(14)4-1-3(12(15)16)2-5(6(4)11)13(17)18/h1-2,8H,11H2
InChIKeyVPTWBGHFQJKHRH-UHFFFAOYSA-N
XLogP2.07
TPSA129.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.05
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206
cyanomethyl 2-amino-3,5-dinitrobenzoate
CID 89332932
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
thorium;2,4,6-trinitrophenol
CID 88723018
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate
CID 173433720
pyridazine-3,5-diamine;2,4,6-trinitrophenol
CID 71399704

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone?
The IUPAC name of 1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone (CID 2786287) is 1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone.
What is the SMILES notation for 1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone?
The canonical SMILES for 1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone is Nc1c(C(=O)C(Cl)Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone?
The InChIKey is VPTWBGHFQJKHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N3O5/c9-8(10)7(14)4-1-3(12(15)16)2-5(6(4)11)13(17)18/h1-2,8H,11H2.
What are the key properties of 1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone?
1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone has a molecular weight of 294.05 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone is sourced from PubChem (CID 2786287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).