(E)-(1-hydroxy-2-pyridinylidene)urea;hydrate

C6H9N3O3 — CID 139073704

IUPAC(E)-(1-hydroxy-2-pyridinylidene)urea;hydrate
SMILESNC(=O)/N=c1\ccccn1O.O
InChIInChI=1S/C6H7N3O2.H2O/c7-6(10)8-5-3-1-2-4-9(5)11;/h1-4,11H,(H2,7,10);1H2/b8-5+;
InChIKeyHQEHGRMDDQWFJG-HAAWTFQLSA-N
MW171.16 g/mol
LogP-1.12
Rot. Bonds

About (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate

(E)-(1-hydroxy-2-pyridinylidene)urea;hydrate (PubChem CID 139073704) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate.

Molecular Properties

Compound Name(E)-(1-hydroxy-2-pyridinylidene)urea;hydrate
PubChem CID139073704
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(E)-(1-hydroxy-2-pyridinylidene)urea;hydrate
SMILESNC(=O)/N=c1\ccccn1O.O
InChIInChI=1S/C6H7N3O2.H2O/c7-6(10)8-5-3-1-2-4-9(5)11;/h1-4,11H,(H2,7,10);1H2/b8-5+;
InChIKeyHQEHGRMDDQWFJG-HAAWTFQLSA-N
XLogP-1.12
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate?
The IUPAC name of (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate (CID 139073704) is (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate.
What is the SMILES notation for (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate?
The canonical SMILES for (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate is NC(=O)/N=c1\ccccn1O.O.
What is the InChIKey of (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate?
The InChIKey is HQEHGRMDDQWFJG-HAAWTFQLSA-N. The full InChI is InChI=1S/C6H7N3O2.H2O/c7-6(10)8-5-3-1-2-4-9(5)11;/h1-4,11H,(H2,7,10);1H2/b8-5+;.
What are the key properties of (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate?
(E)-(1-hydroxy-2-pyridinylidene)urea;hydrate has a molecular weight of 171.16 g/mol, XLogP of -1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(1-hydroxy-2-pyridinylidene)urea;hydrate is sourced from PubChem (CID 139073704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).