4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid

C12H16BrN3O3 — CID 122060109

IUPAC4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1ncc(NC2CCC(C(=O)O)CC2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-16-11(17)10(13)9(6-14-16)15-8-4-2-7(3-5-8)12(18)19/h6-8,15H,2-5H2,1H3,(H,18,19)
InChIKeyHBIOCRDQQIPAEU-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.60
Rot. Bonds3

About 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid

4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122060109) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122060109
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1ncc(NC2CCC(C(=O)O)CC2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-16-11(17)10(13)9(6-14-16)15-8-4-2-7(3-5-8)12(18)19/h6-8,15H,2-5H2,1H3,(H,18,19)
InChIKeyHBIOCRDQQIPAEU-UHFFFAOYSA-N
XLogP1.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 122060109) is 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid is Cn1ncc(NC2CCC(C(=O)O)CC2)c(Br)c1=O.
What is the InChIKey of 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is HBIOCRDQQIPAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-16-11(17)10(13)9(6-14-16)15-8-4-2-7(3-5-8)12(18)19/h6-8,15H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122060109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).