6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid

C21H10BrN5O2 — CID 168608649

IUPAC6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid
SMILESN#CC(C#N)=C(C#N)Nc1cccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C21H10BrN5O2/c22-14-4-5-18-16(7-14)17(21(28)29)8-19(27-18)12-2-1-3-15(6-12)26-20(11-25)13(9-23)10-24/h1-8,26H,(H,28,29)
InChIKeyAIULERYCWUVQDH-UHFFFAOYSA-N
MW444.25 g/mol
LogP4.60
Rot. Bonds4

About 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid

6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid (PubChem CID 168608649) has the molecular formula C21H10BrN5O2 and a molecular weight of 444.25 g/mol. Its IUPAC name is 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid
PubChem CID168608649
Molecular FormulaC21H10BrN5O2
Molecular Weight444.25 g/mol
Exact Mass443.00
IUPAC Name6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid
SMILESN#CC(C#N)=C(C#N)Nc1cccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C21H10BrN5O2/c22-14-4-5-18-16(7-14)17(21(28)29)8-19(27-18)12-2-1-3-15(6-12)26-20(11-25)13(9-23)10-24/h1-8,26H,(H,28,29)
InChIKeyAIULERYCWUVQDH-UHFFFAOYSA-N
XLogP4.60
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid (CID 168608649) is 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid is N#CC(C#N)=C(C#N)Nc1cccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)c1.
What is the InChIKey of 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid?
The InChIKey is AIULERYCWUVQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrN5O2/c22-14-4-5-18-16(7-14)17(21(28)29)8-19(27-18)12-2-1-3-15(6-12)26-20(11-25)13(9-23)10-24/h1-8,26H,(H,28,29).
What are the key properties of 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid?
6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid has a molecular weight of 444.25 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 168608649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).