4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate

C15H17NO2 — CID 174589250

IUPAC4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate
SMILESCN1C=CC(=CC=C2C=CC(C=O)C=C2)C=C1.O
InChIInChI=1S/C15H15NO.H2O/c1-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13;/h2-12,15H,1H3;1H2/b13-2-;
InChIKeyGYXQFFRBHRHTQZ-VDAXWUGKSA-N
MW243.31 g/mol
LogP1.93
Rot. Bonds2

About 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate

4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate (PubChem CID 174589250) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate.

Molecular Properties

Compound Name4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate
PubChem CID174589250
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate
SMILESCN1C=CC(=CC=C2C=CC(C=O)C=C2)C=C1.O
InChIInChI=1S/C15H15NO.H2O/c1-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13;/h2-12,15H,1H3;1H2/b13-2-;
InChIKeyGYXQFFRBHRHTQZ-VDAXWUGKSA-N
XLogP1.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate?
The IUPAC name of 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate (CID 174589250) is 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate.
What is the SMILES notation for 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate?
The canonical SMILES for 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate is CN1C=CC(=CC=C2C=CC(C=O)C=C2)C=C1.O.
What is the InChIKey of 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate?
The InChIKey is GYXQFFRBHRHTQZ-VDAXWUGKSA-N. The full InChI is InChI=1S/C15H15NO.H2O/c1-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13;/h2-12,15H,1H3;1H2/b13-2-;.
What are the key properties of 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate?
4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate has a molecular weight of 243.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate is sourced from PubChem (CID 174589250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).