1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone

C8H6Cl2N2O3 — CID 171022400

IUPAC1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone
SMILESNc1ccc(Cl)c(C(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6Cl2N2O3/c9-3-6(13)7-4(10)1-2-5(11)8(7)12(14)15/h1-2H,3,11H2
InChIKeyUNEIPNVGJLSJHN-UHFFFAOYSA-N
MW249.05 g/mol
LogP2.25
Rot. Bonds3

About 1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone

1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone (PubChem CID 171022400) has the molecular formula C8H6Cl2N2O3 and a molecular weight of 249.05 g/mol. Its IUPAC name is 1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone
PubChem CID171022400
Molecular FormulaC8H6Cl2N2O3
Molecular Weight249.05 g/mol
Exact Mass247.98
IUPAC Name1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone
SMILESNc1ccc(Cl)c(C(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6Cl2N2O3/c9-3-6(13)7-4(10)1-2-5(11)8(7)12(14)15/h1-2H,3,11H2
InChIKeyUNEIPNVGJLSJHN-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-(6-amino-3-chloro-2-fluorophenyl)-2-chloroethanone
CID 171021253
1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018099
1-(2-amino-3-bromo-6-chlorophenyl)-2-chloroethanone
CID 171011539
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
CID 171024047
1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022648
2-chloro-1-(3,6-dichloro-2-iodophenyl)ethanone
CID 171009335
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681
1-(3-amino-2-chloro-6-hydroxyphenyl)-2-chloroethanone
CID 171022603
3,6-dichloro-2-nitroaniline
CID 3576459
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone?
The IUPAC name of 1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone (CID 171022400) is 1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone?
The canonical SMILES for 1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone is Nc1ccc(Cl)c(C(=O)CCl)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone?
The InChIKey is UNEIPNVGJLSJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O3/c9-3-6(13)7-4(10)1-2-5(11)8(7)12(14)15/h1-2H,3,11H2.
What are the key properties of 1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone?
1-(3-amino-6-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-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone is sourced from PubChem (CID 171022400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).