2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid

C16H20ClN3O3 — CID 59574350

IUPAC2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc(NC2C3CC4CC(C3)CC2C4)c(Cl)c1=O
InChIInChI=1S/C16H20ClN3O3/c17-14-12(6-18-20(16(14)23)7-13(21)22)19-15-10-2-8-1-9(4-10)5-11(15)3-8/h6,8-11,15,19H,1-5,7H2,(H,21,22)
InChIKeyVYHNAHLCWVHMCR-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.22
Rot. Bonds4

About 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid

2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid (PubChem CID 59574350) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid
PubChem CID59574350
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc(NC2C3CC4CC(C3)CC2C4)c(Cl)c1=O
InChIInChI=1S/C16H20ClN3O3/c17-14-12(6-18-20(16(14)23)7-13(21)22)19-15-10-2-8-1-9(4-10)5-11(15)3-8/h6,8-11,15,19H,1-5,7H2,(H,21,22)
InChIKeyVYHNAHLCWVHMCR-UHFFFAOYSA-N
XLogP2.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid (CID 59574350) is 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid is O=C(O)Cn1ncc(NC2C3CC4CC(C3)CC2C4)c(Cl)c1=O.
What is the InChIKey of 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is VYHNAHLCWVHMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c17-14-12(6-18-20(16(14)23)7-13(21)22)19-15-10-2-8-1-9(4-10)5-11(15)3-8/h6,8-11,15,19H,1-5,7H2,(H,21,22).
What are the key properties of 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid?
2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 337.81 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-adamantylamino)-5-chloro-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 59574350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).