(3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione

C16H16N2O3 — CID 137200498

IUPAC(3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione
SMILESO=C1CC=C/C(=C\NCC/N=C/c2ccccc2O)C1=O
InChIInChI=1S/C16H16N2O3/c19-14-6-2-1-4-12(14)10-17-8-9-18-11-13-5-3-7-15(20)16(13)21/h1-6,10-11,18-19H,7-9H2/b13-11+,17-10+
InChIKeyQFXPTCYKRZJDHT-CYEGXJDRSA-N
MW284.31 g/mol
LogP1.38
Rot. Bonds5

About (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione

(3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione (PubChem CID 137200498) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione
PubChem CID137200498
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione
SMILESO=C1CC=C/C(=C\NCC/N=C/c2ccccc2O)C1=O
InChIInChI=1S/C16H16N2O3/c19-14-6-2-1-4-12(14)10-17-8-9-18-11-13-5-3-7-15(20)16(13)21/h1-6,10-11,18-19H,7-9H2/b13-11+,17-10+
InChIKeyQFXPTCYKRZJDHT-CYEGXJDRSA-N
XLogP1.38
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione?
The IUPAC name of (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione (CID 137200498) is (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione.
What is the SMILES notation for (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione?
The canonical SMILES for (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione is O=C1CC=C/C(=C\NCC/N=C/c2ccccc2O)C1=O.
What is the InChIKey of (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione?
The InChIKey is QFXPTCYKRZJDHT-CYEGXJDRSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-14-6-2-1-4-12(14)10-17-8-9-18-11-13-5-3-7-15(20)16(13)21/h1-6,10-11,18-19H,7-9H2/b13-11+,17-10+.
What are the key properties of (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione?
(3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione has a molecular weight of 284.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]methylidene]cyclohex-4-ene-1,2-dione is sourced from PubChem (CID 137200498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).