1H-imidazole;phthalic acid;hydrate

C11H12N2O5 — CID 20553876

IUPAC1H-imidazole;phthalic acid;hydrate
SMILESO.O=C(O)c1ccccc1C(=O)O.c1c[nH]cn1
InChIInChI=1S/C8H6O4.C3H4N2.H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-5-3-4-1;/h1-4H,(H,9,10)(H,11,12);1-3H,(H,4,5);1H2
InChIKeyNMOBOEZRKPHXBZ-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.67
Rot. Bonds2

About 1H-imidazole;phthalic acid;hydrate

1H-imidazole;phthalic acid;hydrate (PubChem CID 20553876) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1H-imidazole;phthalic acid;hydrate.

Molecular Properties

Compound Name1H-imidazole;phthalic acid;hydrate
PubChem CID20553876
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name1H-imidazole;phthalic acid;hydrate
SMILESO.O=C(O)c1ccccc1C(=O)O.c1c[nH]cn1
InChIInChI=1S/C8H6O4.C3H4N2.H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-5-3-4-1;/h1-4H,(H,9,10)(H,11,12);1-3H,(H,4,5);1H2
InChIKeyNMOBOEZRKPHXBZ-UHFFFAOYSA-N
XLogP0.67
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;phthalic acid;hydrate?
The IUPAC name of 1H-imidazole;phthalic acid;hydrate (CID 20553876) is 1H-imidazole;phthalic acid;hydrate.
What is the SMILES notation for 1H-imidazole;phthalic acid;hydrate?
The canonical SMILES for 1H-imidazole;phthalic acid;hydrate is O.O=C(O)c1ccccc1C(=O)O.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;phthalic acid;hydrate?
The InChIKey is NMOBOEZRKPHXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C3H4N2.H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-5-3-4-1;/h1-4H,(H,9,10)(H,11,12);1-3H,(H,4,5);1H2.
What are the key properties of 1H-imidazole;phthalic acid;hydrate?
1H-imidazole;phthalic acid;hydrate has a molecular weight of 252.23 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;phthalic acid;hydrate is sourced from PubChem (CID 20553876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).