1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one

C9H9Cl2NO — CID 118818913

IUPAC1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
SMILESNc1ccc(C(=O)CCCl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO/c10-4-3-9(13)7-2-1-6(12)5-8(7)11/h1-2,5H,3-4,12H2
InChIKeyYPRPCINWWXCNTE-UHFFFAOYSA-N
MW218.08 g/mol
LogP2.73
Rot. Bonds3

About 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one

1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one (PubChem CID 118818913) has the molecular formula C9H9Cl2NO and a molecular weight of 218.08 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
PubChem CID118818913
Molecular FormulaC9H9Cl2NO
Molecular Weight218.08 g/mol
Exact Mass217.01
IUPAC Name1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
SMILESNc1ccc(C(=O)CCCl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO/c10-4-3-9(13)7-2-1-6(12)5-8(7)11/h1-2,5H,3-4,12H2
InChIKeyYPRPCINWWXCNTE-UHFFFAOYSA-N
XLogP2.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-iodophenyl)-3-chloropropan-1-one
CID 118824541
1-(4-amino-2-chlorophenyl)dodecan-1-one
CID 65426442
[2-(4-amino-2-chlorophenyl)-2-oxoethyl]-trimethylazanium chloride
CID 22766724
4-amino-2-chlorobenzoic acid;carbamic acid
CID 67980253
1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one
CID 118824570
1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 67083384
2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde
CID 174493058
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
4-amino-2-chloro-N-ethylbenzamide;hydrochloride
CID 47000809
4-amino-N-(2-amino-2-oxoethyl)-2-chlorobenzamide
CID 16775677
4-amino-N,N-bis(2-amino-2-oxoethyl)-2-chlorobenzamide
CID 62921855

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one (CID 118818913) is 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one is Nc1ccc(C(=O)CCCl)c(Cl)c1.
What is the InChIKey of 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one?
The InChIKey is YPRPCINWWXCNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO/c10-4-3-9(13)7-2-1-6(12)5-8(7)11/h1-2,5H,3-4,12H2.
What are the key properties of 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one?
1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one has a molecular weight of 218.08 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one is sourced from PubChem (CID 118818913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).