1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone

C8H6Cl2N2O3 — CID 171022692

IUPAC1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
SMILESNc1cc(C(=O)CCl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6Cl2N2O3/c9-3-7(13)5-1-4(11)2-6(8(5)10)12(14)15/h1-2H,3,11H2
InChIKeyXUUDRPXKBYAIQR-UHFFFAOYSA-N
MW249.05 g/mol
LogP2.25
Rot. Bonds3

About 1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone

1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone (PubChem CID 171022692) has the molecular formula C8H6Cl2N2O3 and a molecular weight of 249.05 g/mol. Its IUPAC name is 1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
PubChem CID171022692
Molecular FormulaC8H6Cl2N2O3
Molecular Weight249.05 g/mol
Exact Mass247.98
IUPAC Name1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
SMILESNc1cc(C(=O)CCl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6Cl2N2O3/c9-3-7(13)5-1-4(11)2-6(8(5)10)12(14)15/h1-2H,3,11H2
InChIKeyXUUDRPXKBYAIQR-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

1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022648
3,4-dichloro-5-nitroaniline
CID 121228417
1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
CID 171023003
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone
CID 171007369
1-(2,5-dichloro-3-nitrophenyl)butan-1-one
CID 121380940
1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one
CID 10061973
2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone
CID 171002618
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
2,5-diamino-3-(2-chloroacetyl)benzonitrile
CID 171012540

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone?
The IUPAC name of 1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone (CID 171022692) is 1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone?
The canonical SMILES for 1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone is Nc1cc(C(=O)CCl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone?
The InChIKey is XUUDRPXKBYAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O3/c9-3-7(13)5-1-4(11)2-6(8(5)10)12(14)15/h1-2H,3,11H2.
What are the key properties of 1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone?
1-(5-amino-2-chloro-3-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-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone is sourced from PubChem (CID 171022692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).