4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol

C14H15N3O2 — CID 137031994

IUPAC4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol
SMILES[H]/N=C1\CC(=N\[H])/C(=N/c2ccc(O)cc2)C=C1OCC
InChIInChI=1S/C14H15N3O2/c1-2-19-14-8-13(11(15)7-12(14)16)17-9-3-5-10(18)6-4-9/h3-6,8,15-16,18H,2,7H2,1H3/b15-11+,16-12+,17-13+
InChIKeyVCFNKYPSAZVHHE-GWZYDACJSA-N
MW257.29 g/mol
LogP2.83
Rot. Bonds3

About 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol

4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol (PubChem CID 137031994) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol.

Molecular Properties

Compound Name4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol
PubChem CID137031994
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol
SMILES[H]/N=C1\CC(=N\[H])/C(=N/c2ccc(O)cc2)C=C1OCC
InChIInChI=1S/C14H15N3O2/c1-2-19-14-8-13(11(15)7-12(14)16)17-9-3-5-10(18)6-4-9/h3-6,8,15-16,18H,2,7H2,1H3/b15-11+,16-12+,17-13+
InChIKeyVCFNKYPSAZVHHE-GWZYDACJSA-N
XLogP2.83
TPSA89.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol?
The IUPAC name of 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol (CID 137031994) is 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol.
What is the SMILES notation for 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol?
The canonical SMILES for 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol is [H]/N=C1\CC(=N\[H])/C(=N/c2ccc(O)cc2)C=C1OCC.
What is the InChIKey of 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol?
The InChIKey is VCFNKYPSAZVHHE-GWZYDACJSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-19-14-8-13(11(15)7-12(14)16)17-9-3-5-10(18)6-4-9/h3-6,8,15-16,18H,2,7H2,1H3/b15-11+,16-12+,17-13+.
What are the key properties of 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol?
4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol has a molecular weight of 257.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol is sourced from PubChem (CID 137031994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).