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

C13H10N4O2 — CID 80507966

IUPAC4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
SMILESN#Cc1ccnnc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H10N4O2/c14-7-11-5-6-16-17-12(11)15-8-9-1-3-10(4-2-9)13(18)19/h1-6H,8H2,(H,15,17)(H,18,19)
InChIKeyVMYAUJHTDHMHRO-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.66
Rot. Bonds4

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

4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid (PubChem CID 80507966) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
PubChem CID80507966
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
SMILESN#Cc1ccnnc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H10N4O2/c14-7-11-5-6-16-17-12(11)15-8-9-1-3-10(4-2-9)13(18)19/h1-6H,8H2,(H,15,17)(H,18,19)
InChIKeyVMYAUJHTDHMHRO-UHFFFAOYSA-N
XLogP1.66
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid
CID 80507896
N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide
CID 136574494
2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80508268
4-[[(3-cyano-5-phenyl-2-pyridinyl)amino]methyl]benzoic acid
CID 7749382
5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 80508614
3-[(3,4-dimethoxyphenyl)methylamino]pyridazine-4-carbonitrile
CID 80509293
N-tert-butyl-2-[(4-cyanopyridazin-3-yl)amino]acetamide
CID 115356285
2-[[2-[(4-cyanopyridazin-3-yl)amino]acetyl]amino]acetic acid
CID 80507919
2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475132
7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid
CID 80508044
methyl 3-[(4-cyanopyridazin-3-yl)amino]propanoate
CID 80510253
3-[(2-ethylphenyl)methylamino]pyridazine-4-carbonitrile
CID 80509735

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid (CID 80507966) is 4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid is N#Cc1ccnnc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid?
The InChIKey is VMYAUJHTDHMHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-7-11-5-6-16-17-12(11)15-8-9-1-3-10(4-2-9)13(18)19/h1-6H,8H2,(H,15,17)(H,18,19).
What are the key properties of 4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid?
4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid has a molecular weight of 254.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 80507966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).