[(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate

C17H14N2O2 — CID 6281337

IUPAC[(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\C=C/C(=C(/C#N)c2ccccc2)C=C1C
InChIInChI=1S/C17H14N2O2/c1-12-10-15(8-9-17(12)19-21-13(2)20)16(11-18)14-6-4-3-5-7-14/h3-10H,1-2H3/b16-15+,19-17+
InChIKeyWBEDYKIWVKYCBI-FNIFWQFPSA-N
MW278.31 g/mol
LogP3.40
Rot. Bonds2

About [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate

[(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate (PubChem CID 6281337) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate
PubChem CID6281337
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name[(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\C=C/C(=C(/C#N)c2ccccc2)C=C1C
InChIInChI=1S/C17H14N2O2/c1-12-10-15(8-9-17(12)19-21-13(2)20)16(11-18)14-6-4-3-5-7-14/h3-10H,1-2H3/b16-15+,19-17+
InChIKeyWBEDYKIWVKYCBI-FNIFWQFPSA-N
XLogP3.40
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
CID 59386298
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802
[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 88579043
(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 5361979
[(E)-1-phenylethylideneamino] acetate
CID 5392489
[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 19594023
(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
CID 99116643
acetonitrile;1-phenylethanone
CID 67822280
[[cyano(phenyl)methylidene]amino] 2-methylprop-2-enoate
CID 76686683
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407
2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile
CID 19594064
[[cyano(phenyl)methylidene]amino] benzoate
CID 73037880

Frequently Asked Questions

What is the IUPAC name of [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate?
The IUPAC name of [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate (CID 6281337) is [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate?
The canonical SMILES for [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate is CC(=O)O/N=C1\C=C/C(=C(/C#N)c2ccccc2)C=C1C.
What is the InChIKey of [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate?
The InChIKey is WBEDYKIWVKYCBI-FNIFWQFPSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-10-15(8-9-17(12)19-21-13(2)20)16(11-18)14-6-4-3-5-7-14/h3-10H,1-2H3/b16-15+,19-17+.
What are the key properties of [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate?
[(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate has a molecular weight of 278.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate is sourced from PubChem (CID 6281337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).