1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid

C12H8N4O3 — CID 114696058

IUPAC1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESN#Cc1cc(Cn2nc(C(=O)O)ccc2=O)ccn1
InChIInChI=1S/C12H8N4O3/c13-6-9-5-8(3-4-14-9)7-16-11(17)2-1-10(15-16)12(18)19/h1-5H,7H2,(H,18,19)
InChIKeyDDGGVGKBQRMCOG-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.26
Rot. Bonds3

About 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid

1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 114696058) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID114696058
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESN#Cc1cc(Cn2nc(C(=O)O)ccc2=O)ccn1
InChIInChI=1S/C12H8N4O3/c13-6-9-5-8(3-4-14-9)7-16-11(17)2-1-10(15-16)12(18)19/h1-5H,7H2,(H,18,19)
InChIKeyDDGGVGKBQRMCOG-UHFFFAOYSA-N
XLogP0.26
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid (CID 114696058) is 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid is N#Cc1cc(Cn2nc(C(=O)O)ccc2=O)ccn1.
What is the InChIKey of 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is DDGGVGKBQRMCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c13-6-9-5-8(3-4-14-9)7-16-11(17)2-1-10(15-16)12(18)19/h1-5H,7H2,(H,18,19).
What are the key properties of 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid?
1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114696058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).