1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone

C8H6Cl2N2O3 — CID 171022648

IUPAC1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
SMILESNc1cc([N+](=O)[O-])c(C(=O)CCl)cc1Cl
InChIInChI=1S/C8H6Cl2N2O3/c9-3-8(13)4-1-5(10)6(11)2-7(4)12(14)15/h1-2H,3,11H2
InChIKeyGTGMUILTTPTKCA-UHFFFAOYSA-N
MW249.05 g/mol
LogP2.25
Rot. Bonds3

About 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone

1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone (PubChem CID 171022648) has the molecular formula C8H6Cl2N2O3 and a molecular weight of 249.05 g/mol. Its IUPAC name is 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
PubChem CID171022648
Molecular FormulaC8H6Cl2N2O3
Molecular Weight249.05 g/mol
Exact Mass247.98
IUPAC Name1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
SMILESNc1cc([N+](=O)[O-])c(C(=O)CCl)cc1Cl
InChIInChI=1S/C8H6Cl2N2O3/c9-3-8(13)4-1-5(10)6(11)2-7(4)12(14)15/h1-2H,3,11H2
InChIKeyGTGMUILTTPTKCA-UHFFFAOYSA-N
XLogP2.25
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone
CID 171007369
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
CID 171022692
azanium 5-amino-4-chloro-2-nitrobenzoate
CID 132962458
1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
CID 171023003
4,5-dichloro-2-nitrobenzamide
CID 69073651
2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone
CID 170860353
5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022400
1-(2-amino-4-chloro-5-hydroxyphenyl)-2-chloroethanone
CID 171022257
1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone
CID 171022889
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone?
The IUPAC name of 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone (CID 171022648) is 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone?
The canonical SMILES for 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone is Nc1cc([N+](=O)[O-])c(C(=O)CCl)cc1Cl.
What is the InChIKey of 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone?
The InChIKey is GTGMUILTTPTKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O3/c9-3-8(13)4-1-5(10)6(11)2-7(4)12(14)15/h1-2H,3,11H2.
What are the key properties of 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone?
1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone has a molecular weight of 249.05 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone is sourced from PubChem (CID 171022648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).