(2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile

C18H11NO2 — CID 46944529

IUPAC(2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile
SMILESN#C/C(=C1\C=C(O)C(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C18H11NO2/c19-11-16(12-6-2-1-3-7-12)15-10-17(20)18(21)14-9-5-4-8-13(14)15/h1-10,20H/b16-15-
InChIKeyLOCINSAGDJAYGJ-NXVVXOECSA-N
MW273.29 g/mol
LogP3.76
Rot. Bonds1

About (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile

(2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile (PubChem CID 46944529) has the molecular formula C18H11NO2 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile.

Molecular Properties

Compound Name(2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile
PubChem CID46944529
Molecular FormulaC18H11NO2
Molecular Weight273.29 g/mol
Exact Mass273.08
IUPAC Name(2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile
SMILESN#C/C(=C1\C=C(O)C(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C18H11NO2/c19-11-16(12-6-2-1-3-7-12)15-10-17(20)18(21)14-9-5-4-8-13(14)15/h1-10,20H/b16-15-
InChIKeyLOCINSAGDJAYGJ-NXVVXOECSA-N
XLogP3.76
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(3-oxo-1H-indol-2-ylidene)-2-phenylacetonitrile
CID 6210968
diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate
CID 54676824
1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
CID 175371588
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802
2,3-dihydroxyanthracene-9,10-dione
CID 11031986
anthracene-9,10-dione;hydrate;hydrochloride
CID 177309925
(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile
CID 88887795
(2Z)-2-(2-ethenylchromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 167465137
anthracene-9,10-dione;benzene-1,4-diol
CID 70474233
(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile
CID 139594670
(2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 167465098
2-(C,N-diphenylcarbonimidoyl)-3-hydroxyinden-1-one
CID 135687056

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile?
The IUPAC name of (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile (CID 46944529) is (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile.
What is the SMILES notation for (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile?
The canonical SMILES for (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile is N#C/C(=C1\C=C(O)C(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile?
The InChIKey is LOCINSAGDJAYGJ-NXVVXOECSA-N. The full InChI is InChI=1S/C18H11NO2/c19-11-16(12-6-2-1-3-7-12)15-10-17(20)18(21)14-9-5-4-8-13(14)15/h1-10,20H/b16-15-.
What are the key properties of (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile?
(2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile has a molecular weight of 273.29 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile is sourced from PubChem (CID 46944529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).