1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one

C9H9Cl2NO — CID 118852598

IUPAC1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one
SMILESNc1cccc(Cl)c1C(=O)CCCl
InChIInChI=1S/C9H9Cl2NO/c10-5-4-8(13)9-6(11)2-1-3-7(9)12/h1-3H,4-5,12H2
InChIKeyVDGSYUIIKNRXMV-UHFFFAOYSA-N
MW218.08 g/mol
LogP2.73
Rot. Bonds3

About 1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one

1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one (PubChem CID 118852598) has the molecular formula C9H9Cl2NO and a molecular weight of 218.08 g/mol. Its IUPAC name is 1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one
PubChem CID118852598
Molecular FormulaC9H9Cl2NO
Molecular Weight218.08 g/mol
Exact Mass217.01
IUPAC Name1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one
SMILESNc1cccc(Cl)c1C(=O)CCCl
InChIInChI=1S/C9H9Cl2NO/c10-5-4-8(13)9-6(11)2-1-3-7(9)12/h1-3H,4-5,12H2
InChIKeyVDGSYUIIKNRXMV-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

methyl 3-chloro-2-(3-chloropropanoyl)benzoate
CID 134648946
2-amino-6-chlorobenzohydrazide;ethane
CID 145125015
acetic acid;2-amino-6-chlorobenzoic acid
CID 175066849
(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate
CID 63662731
1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one
CID 118832425
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
CID 63661327
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
1-(2,6-dichlorophenyl)pent-4-yn-1-one
CID 114972777
2-amino-6-chloro-N-(cyclopropylmethyl)-N-methylbenzamide
CID 63658050
2-amino-6-chloro-N-prop-2-enylbenzamide
CID 63658592

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one (CID 118852598) is 1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one is Nc1cccc(Cl)c1C(=O)CCCl.
What is the InChIKey of 1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one?
The InChIKey is VDGSYUIIKNRXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO/c10-5-4-8(13)9-6(11)2-1-3-7(9)12/h1-3H,4-5,12H2.
What are the key properties of 1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one?
1-(2-amino-6-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-(2-amino-6-chlorophenyl)-3-chloropropan-1-one is sourced from PubChem (CID 118852598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).