ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate

C17H17Cl2N3O2 — CID 91723981

IUPACethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate
SMILESCCOC(=O)c1cc(N(C)C)ccc1/N=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H17Cl2N3O2/c1-4-24-17(23)13-10-12(22(2)3)6-8-15(13)20-21-16-9-11(18)5-7-14(16)19/h5-10H,4H2,1-3H3/b21-20+
InChIKeyYIGQMBIVVTUELF-QZQOTICOSA-N
MW366.25 g/mol
LogP5.65
Rot. Bonds5

About ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate

ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate (PubChem CID 91723981) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate
PubChem CID91723981
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC Nameethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate
SMILESCCOC(=O)c1cc(N(C)C)ccc1/N=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H17Cl2N3O2/c1-4-24-17(23)13-10-12(22(2)3)6-8-15(13)20-21-16-9-11(18)5-7-14(16)19/h5-10H,4H2,1-3H3/b21-20+
InChIKeyYIGQMBIVVTUELF-QZQOTICOSA-N
XLogP5.65
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.25
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonyl-ethylamino]benzoate
CID 100509655
ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
CID 100509678
ethyl 4-chloro-6-(dimethylamino)quinoline-3-carboxylate
CID 43617132
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
CID 59943442
CID 59943442
ethyl (Z)-2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135466353
ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135496067
ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate
CID 140840681
propyl 2,5-dichlorobenzoate
CID 43389536
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate?
The IUPAC name of ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate (CID 91723981) is ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate.
What is the SMILES notation for ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate?
The canonical SMILES for ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate is CCOC(=O)c1cc(N(C)C)ccc1/N=N/c1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate?
The InChIKey is YIGQMBIVVTUELF-QZQOTICOSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c1-4-24-17(23)13-10-12(22(2)3)6-8-15(13)20-21-16-9-11(18)5-7-14(16)19/h5-10H,4H2,1-3H3/b21-20+.
What are the key properties of ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate?
ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate has a molecular weight of 366.25 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate is sourced from PubChem (CID 91723981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).