4-amino-2-chlorobenzoyl chloride;hydrochloride

C7H6Cl3NO — CID 21433072

IUPAC4-amino-2-chlorobenzoyl chloride;hydrochloride
SMILESCl.Nc1ccc(C(=O)Cl)c(Cl)c1
InChIInChI=1S/C7H5Cl2NO.ClH/c8-6-3-4(10)1-2-5(6)7(9)11;/h1-3H,10H2;1H
InChIKeyNSECEBGZUPISCT-UHFFFAOYSA-N
MW226.49 g/mol
LogP2.72
Rot. Bonds1

About 4-amino-2-chlorobenzoyl chloride;hydrochloride

4-amino-2-chlorobenzoyl chloride;hydrochloride (PubChem CID 21433072) has the molecular formula C7H6Cl3NO and a molecular weight of 226.49 g/mol. Its IUPAC name is 4-amino-2-chlorobenzoyl chloride;hydrochloride.

Molecular Properties

Compound Name4-amino-2-chlorobenzoyl chloride;hydrochloride
PubChem CID21433072
Molecular FormulaC7H6Cl3NO
Molecular Weight226.49 g/mol
Exact Mass224.95
IUPAC Name4-amino-2-chlorobenzoyl chloride;hydrochloride
SMILESCl.Nc1ccc(C(=O)Cl)c(Cl)c1
InChIInChI=1S/C7H5Cl2NO.ClH/c8-6-3-4(10)1-2-5(6)7(9)11;/h1-3H,10H2;1H
InChIKeyNSECEBGZUPISCT-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chlorobenzoyl chloride;hydrochloride?
The IUPAC name of 4-amino-2-chlorobenzoyl chloride;hydrochloride (CID 21433072) is 4-amino-2-chlorobenzoyl chloride;hydrochloride.
What is the SMILES notation for 4-amino-2-chlorobenzoyl chloride;hydrochloride?
The canonical SMILES for 4-amino-2-chlorobenzoyl chloride;hydrochloride is Cl.Nc1ccc(C(=O)Cl)c(Cl)c1.
What is the InChIKey of 4-amino-2-chlorobenzoyl chloride;hydrochloride?
The InChIKey is NSECEBGZUPISCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO.ClH/c8-6-3-4(10)1-2-5(6)7(9)11;/h1-3H,10H2;1H.
What are the key properties of 4-amino-2-chlorobenzoyl chloride;hydrochloride?
4-amino-2-chlorobenzoyl chloride;hydrochloride has a molecular weight of 226.49 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chlorobenzoyl chloride;hydrochloride is sourced from PubChem (CID 21433072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).