4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid

C14H12N4O2 — CID 80507896

IUPAC4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid
SMILESN#Cc1ccnnc1NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12N4O2/c15-9-12-6-8-17-18-13(12)16-7-5-10-1-3-11(4-2-10)14(19)20/h1-4,6,8H,5,7H2,(H,16,18)(H,19,20)
InChIKeyDQCVEVFWQYNEFL-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.70
Rot. Bonds5

About 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid

4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid (PubChem CID 80507896) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid
PubChem CID80507896
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid
SMILESN#Cc1ccnnc1NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12N4O2/c15-9-12-6-8-17-18-13(12)16-7-5-10-1-3-11(4-2-10)14(19)20/h1-4,6,8H,5,7H2,(H,16,18)(H,19,20)
InChIKeyDQCVEVFWQYNEFL-UHFFFAOYSA-N
XLogP1.70
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
CID 80507966
3-(2-phenylethylamino)pyridazine-4-carbonitrile
CID 80509461
3-[2-(4-chlorophenyl)ethylamino]pyridazine-4-carbonitrile
CID 80510280
3-[2-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile
CID 80514883
7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid
CID 80508044
methyl 3-[(4-cyanopyridazin-3-yl)amino]propanoate
CID 80510253
4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid
CID 62924635
2-[[2-[(4-cyanopyridazin-3-yl)amino]acetyl]amino]acetic acid
CID 80507919
N-tert-butyl-2-[(4-cyanopyridazin-3-yl)amino]acetamide
CID 115356285
2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475132
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
3-[2-(2-methoxyethoxy)ethylamino]pyridazine-4-carbonitrile
CID 80510325

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid (CID 80507896) is 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid is N#Cc1ccnnc1NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid?
The InChIKey is DQCVEVFWQYNEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-9-12-6-8-17-18-13(12)16-7-5-10-1-3-11(4-2-10)14(19)20/h1-4,6,8H,5,7H2,(H,16,18)(H,19,20).
What are the key properties of 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid?
4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 80507896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).