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

C20H11BrN4O2 — CID 168543505

IUPAC6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid
SMILESN#CC(C#N)=CNc1cccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C20H11BrN4O2/c21-14-4-5-18-16(7-14)17(20(26)27)8-19(25-18)13-2-1-3-15(6-13)24-11-12(9-22)10-23/h1-8,11,24H,(H,26,27)
InChIKeyBGIHNYJISCCDQY-UHFFFAOYSA-N
MW419.24 g/mol
LogP4.71
Rot. Bonds4

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

6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid (PubChem CID 168543505) has the molecular formula C20H11BrN4O2 and a molecular weight of 419.24 g/mol. Its IUPAC name is 6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid
PubChem CID168543505
Molecular FormulaC20H11BrN4O2
Molecular Weight419.24 g/mol
Exact Mass418.01
IUPAC Name6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid
SMILESN#CC(C#N)=CNc1cccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C20H11BrN4O2/c21-14-4-5-18-16(7-14)17(20(26)27)8-19(25-18)13-2-1-3-15(6-13)24-11-12(9-22)10-23/h1-8,11,24H,(H,26,27)
InChIKeyBGIHNYJISCCDQY-UHFFFAOYSA-N
XLogP4.71
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid
CID 168608649
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
6-bromo-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 694704
2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168522691
6-bromo-2-phenylquinoline-4-carboxylate
CID 6974957
7-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 4504347
2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544214
6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid
CID 168539371
6-bromo-2-(2-bromophenyl)quinoline-4-carboxylic acid
CID 994225
2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
CID 168543709
6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxylate
CID 5103273
2-(3-bromophenyl)-7-chloroquinoline-4-carboxylic acid
CID 63462811

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid (CID 168543505) is 6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid is N#CC(C#N)=CNc1cccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)c1.
What is the InChIKey of 6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid?
The InChIKey is BGIHNYJISCCDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN4O2/c21-14-4-5-18-16(7-14)17(20(26)27)8-19(25-18)13-2-1-3-15(6-13)24-11-12(9-22)10-23/h1-8,11,24H,(H,26,27).
What are the key properties of 6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid?
6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid has a molecular weight of 419.24 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 168543505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).