5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid

C14H8N4O2 — CID 168545126

IUPAC5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid
SMILESN#CC(C#N)=CNc1cccc2ncc(C(=O)O)cc12
InChIInChI=1S/C14H8N4O2/c15-5-9(6-16)7-17-12-2-1-3-13-11(12)4-10(8-18-13)14(19)20/h1-4,7-8,17H,(H,19,20)
InChIKeyXTSJTMWNIHYUOK-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.28
Rot. Bonds3

About 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid

5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid (PubChem CID 168545126) has the molecular formula C14H8N4O2 and a molecular weight of 264.24 g/mol. Its IUPAC name is 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid
PubChem CID168545126
Molecular FormulaC14H8N4O2
Molecular Weight264.24 g/mol
Exact Mass264.06
IUPAC Name5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid
SMILESN#CC(C#N)=CNc1cccc2ncc(C(=O)O)cc12
InChIInChI=1S/C14H8N4O2/c15-5-9(6-16)7-17-12-2-1-3-13-11(12)4-10(8-18-13)14(19)20/h1-4,7-8,17H,(H,19,20)
InChIKeyXTSJTMWNIHYUOK-UHFFFAOYSA-N
XLogP2.28
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.28
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

4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
CID 168545336
5-isocyanatoquinoline-3-carboxylic acid
CID 169355589
2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541783
5-azidoquinoline-3-carboxylic acid
CID 169326504
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
CID 168543654
2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541614
2-[(pyren-1-ylamino)methylidene]propanedinitrile
CID 101403692
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488
5-oxo-6H-1,6-naphthyridine-3-carboxylic acid
CID 169248759
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168541805

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid?
The IUPAC name of 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid (CID 168545126) is 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid is N#CC(C#N)=CNc1cccc2ncc(C(=O)O)cc12.
What is the InChIKey of 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid?
The InChIKey is XTSJTMWNIHYUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2/c15-5-9(6-16)7-17-12-2-1-3-13-11(12)4-10(8-18-13)14(19)20/h1-4,7-8,17H,(H,19,20).
What are the key properties of 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid?
5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 168545126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).