2-phthalazin-1-ylacetic acid;hydrate

C10H10N2O3 — CID 141001689

IUPAC2-phthalazin-1-ylacetic acid;hydrate
SMILESO.O=C(O)Cc1nncc2ccccc12
InChIInChI=1S/C10H8N2O2.H2O/c13-10(14)5-9-8-4-2-1-3-7(8)6-11-12-9;/h1-4,6H,5H2,(H,13,14);1H2
InChIKeyKXYSTSGBXHTHEE-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.43
Rot. Bonds2

About 2-phthalazin-1-ylacetic acid;hydrate

2-phthalazin-1-ylacetic acid;hydrate (PubChem CID 141001689) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-phthalazin-1-ylacetic acid;hydrate.

Molecular Properties

Compound Name2-phthalazin-1-ylacetic acid;hydrate
PubChem CID141001689
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name2-phthalazin-1-ylacetic acid;hydrate
SMILESO.O=C(O)Cc1nncc2ccccc12
InChIInChI=1S/C10H8N2O2.H2O/c13-10(14)5-9-8-4-2-1-3-7(8)6-11-12-9;/h1-4,6H,5H2,(H,13,14);1H2
InChIKeyKXYSTSGBXHTHEE-UHFFFAOYSA-N
XLogP0.43
TPSA94.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phthalazin-1-ylacetic acid;hydrate?
The IUPAC name of 2-phthalazin-1-ylacetic acid;hydrate (CID 141001689) is 2-phthalazin-1-ylacetic acid;hydrate.
What is the SMILES notation for 2-phthalazin-1-ylacetic acid;hydrate?
The canonical SMILES for 2-phthalazin-1-ylacetic acid;hydrate is O.O=C(O)Cc1nncc2ccccc12.
What is the InChIKey of 2-phthalazin-1-ylacetic acid;hydrate?
The InChIKey is KXYSTSGBXHTHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.H2O/c13-10(14)5-9-8-4-2-1-3-7(8)6-11-12-9;/h1-4,6H,5H2,(H,13,14);1H2.
What are the key properties of 2-phthalazin-1-ylacetic acid;hydrate?
2-phthalazin-1-ylacetic acid;hydrate has a molecular weight of 206.20 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phthalazin-1-ylacetic acid;hydrate is sourced from PubChem (CID 141001689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).