[(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride

C11H13Cl2NO2 — CID 117062647

IUPAC[(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride
SMILESC[NH+](C)/C(Cl)=C/C(=O)c1ccccc1O.[Cl-]
InChIInChI=1S/C11H12ClNO2.ClH/c1-13(2)11(12)7-10(15)8-5-3-4-6-9(8)14;/h3-7,14H,1-2H3;1H/b11-7+;
InChIKeyRPYOOUHYHJDJJR-RVDQCCQOSA-N
MW262.14 g/mol
LogP-2.20
Rot. Bonds3

About [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride

[(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride (PubChem CID 117062647) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride
PubChem CID117062647
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name[(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride
SMILESC[NH+](C)/C(Cl)=C/C(=O)c1ccccc1O.[Cl-]
InChIInChI=1S/C11H12ClNO2.ClH/c1-13(2)11(12)7-10(15)8-5-3-4-6-9(8)14;/h3-7,14H,1-2H3;1H/b11-7+;
InChIKeyRPYOOUHYHJDJJR-RVDQCCQOSA-N
XLogP-2.20
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride?
The IUPAC name of [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride (CID 117062647) is [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride.
What is the SMILES notation for [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride?
The canonical SMILES for [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride is C[NH+](C)/C(Cl)=C/C(=O)c1ccccc1O.[Cl-].
What is the InChIKey of [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride?
The InChIKey is RPYOOUHYHJDJJR-RVDQCCQOSA-N. The full InChI is InChI=1S/C11H12ClNO2.ClH/c1-13(2)11(12)7-10(15)8-5-3-4-6-9(8)14;/h3-7,14H,1-2H3;1H/b11-7+;.
What are the key properties of [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride?
[(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride has a molecular weight of 262.14 g/mol, XLogP of -2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-chloro-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-dimethylazanium chloride is sourced from PubChem (CID 117062647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).