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

C8H7Cl2NO2 — CID 171022889

IUPAC1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone
SMILESNc1cc(Cl)c(C(=O)CCl)cc1O
InChIInChI=1S/C8H7Cl2NO2/c9-3-8(13)4-1-7(12)6(11)2-5(4)10/h1-2,12H,3,11H2
InChIKeyCPKOJAAKTXPKLQ-UHFFFAOYSA-N
MW220.05 g/mol
LogP2.05
Rot. Bonds2

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

1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone (PubChem CID 171022889) has the molecular formula C8H7Cl2NO2 and a molecular weight of 220.05 g/mol. Its IUPAC name is 1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone
PubChem CID171022889
Molecular FormulaC8H7Cl2NO2
Molecular Weight220.05 g/mol
Exact Mass218.99
IUPAC Name1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone
SMILESNc1cc(Cl)c(C(=O)CCl)cc1O
InChIInChI=1S/C8H7Cl2NO2/c9-3-8(13)4-1-7(12)6(11)2-5(4)10/h1-2,12H,3,11H2
InChIKeyCPKOJAAKTXPKLQ-UHFFFAOYSA-N
XLogP2.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone?
The IUPAC name of 1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone (CID 171022889) is 1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone?
The canonical SMILES for 1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone is Nc1cc(Cl)c(C(=O)CCl)cc1O.
What is the InChIKey of 1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone?
The InChIKey is CPKOJAAKTXPKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2/c9-3-8(13)4-1-7(12)6(11)2-5(4)10/h1-2,12H,3,11H2.
What are the key properties of 1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone?
1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone has a molecular weight of 220.05 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chloro-5-hydroxyphenyl)-2-chloroethanone is sourced from PubChem (CID 171022889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).