ethyl 3-chloro-4-(chloroamino)benzoate

C9H9Cl2NO2 — CID 134894916

IUPACethyl 3-chloro-4-(chloroamino)benzoate
SMILESCCOC(=O)c1ccc(NCl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO2/c1-2-14-9(13)6-3-4-8(12-11)7(10)5-6/h3-5,12H,2H2,1H3
InChIKeyIHXWIWZOSVFWRS-UHFFFAOYSA-N
MW234.08 g/mol
LogP3.08
Rot. Bonds3

About ethyl 3-chloro-4-(chloroamino)benzoate

ethyl 3-chloro-4-(chloroamino)benzoate (PubChem CID 134894916) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is ethyl 3-chloro-4-(chloroamino)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-(chloroamino)benzoate
PubChem CID134894916
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Nameethyl 3-chloro-4-(chloroamino)benzoate
SMILESCCOC(=O)c1ccc(NCl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO2/c1-2-14-9(13)6-3-4-8(12-11)7(10)5-6/h3-5,12H,2H2,1H3
InChIKeyIHXWIWZOSVFWRS-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-(chloroamino)benzoate?
The IUPAC name of ethyl 3-chloro-4-(chloroamino)benzoate (CID 134894916) is ethyl 3-chloro-4-(chloroamino)benzoate.
What is the SMILES notation for ethyl 3-chloro-4-(chloroamino)benzoate?
The canonical SMILES for ethyl 3-chloro-4-(chloroamino)benzoate is CCOC(=O)c1ccc(NCl)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-(chloroamino)benzoate?
The InChIKey is IHXWIWZOSVFWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c1-2-14-9(13)6-3-4-8(12-11)7(10)5-6/h3-5,12H,2H2,1H3.
What are the key properties of ethyl 3-chloro-4-(chloroamino)benzoate?
ethyl 3-chloro-4-(chloroamino)benzoate has a molecular weight of 234.08 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-(chloroamino)benzoate is sourced from PubChem (CID 134894916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).