5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide

C12H12BrN3O4 — CID 174300886

IUPAC5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide
SMILESBr.O=C(O)c1cc(CN2C=CC=CN2)cnc1C(=O)O
InChIInChI=1S/C12H11N3O4.BrH/c16-11(17)9-5-8(6-13-10(9)12(18)19)7-15-4-2-1-3-14-15;/h1-6,14H,7H2,(H,16,17)(H,18,19);1H
InChIKeyIHICYTJYSYAVOS-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.40
Rot. Bonds4

About 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide

5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide (PubChem CID 174300886) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide.

Molecular Properties

Compound Name5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide
PubChem CID174300886
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide
SMILESBr.O=C(O)c1cc(CN2C=CC=CN2)cnc1C(=O)O
InChIInChI=1S/C12H11N3O4.BrH/c16-11(17)9-5-8(6-13-10(9)12(18)19)7-15-4-2-1-3-14-15;/h1-6,14H,7H2,(H,16,17)(H,18,19);1H
InChIKeyIHICYTJYSYAVOS-UHFFFAOYSA-N
XLogP1.40
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide?
The IUPAC name of 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide (CID 174300886) is 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide.
What is the SMILES notation for 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide?
The canonical SMILES for 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide is Br.O=C(O)c1cc(CN2C=CC=CN2)cnc1C(=O)O.
What is the InChIKey of 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide?
The InChIKey is IHICYTJYSYAVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4.BrH/c16-11(17)9-5-8(6-13-10(9)12(18)19)7-15-4-2-1-3-14-15;/h1-6,14H,7H2,(H,16,17)(H,18,19);1H.
What are the key properties of 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide?
5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide has a molecular weight of 342.15 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide is sourced from PubChem (CID 174300886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).