(2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one

C16H13NO2 — CID 52865898

IUPAC(2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cccnc2)CCc2cc(O)ccc21
InChIInChI=1S/C16H13NO2/c18-14-5-6-15-12(9-14)3-4-13(16(15)19)8-11-2-1-7-17-10-11/h1-2,5-10,18H,3-4H2/b13-8+
InChIKeyAPLYUVRHDFZRPO-MDWZMJQESA-N
MW251.29 g/mol
LogP3.00
Rot. Bonds1

About (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one

(2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 52865898) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID52865898
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name(2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cccnc2)CCc2cc(O)ccc21
InChIInChI=1S/C16H13NO2/c18-14-5-6-15-12(9-14)3-4-13(16(15)19)8-11-2-1-7-17-10-11/h1-2,5-10,18H,3-4H2/b13-8+
InChIKeyAPLYUVRHDFZRPO-MDWZMJQESA-N
XLogP3.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5920835
(E)-1-(2-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5356048
(2E)-5-Methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11b)
CID 122172776
3-hydroxy-2-(pyridin-4-yl)-1H-inden-1-one
CID 666159
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
CA standard inhibitor, 2
CID 19564789
1-(2,4-Dihydroxyphenyl)-3-(pyridin-4-yl)propenone (6)
CID 10657726
1-(2-Hydroxyphenyl)-3-(4-pyridinyl)-1-propanone
CID 44204990
(2Z)-6-methoxy-2-(pyridin-2-ylmethylene)-3,4-dihydronaphthalen-1(2H)-one
CID 5803693
(E)-1-(5-fluoro-2-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5819759
(E)-1-(3-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 16304855
(E)-3-(3-hydroxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 6020915

Frequently Asked Questions

What is the IUPAC name of (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one (CID 52865898) is (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2cccnc2)CCc2cc(O)ccc21.
What is the InChIKey of (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is APLYUVRHDFZRPO-MDWZMJQESA-N. The full InChI is InChI=1S/C16H13NO2/c18-14-5-6-15-12(9-14)3-4-13(16(15)19)8-11-2-1-7-17-10-11/h1-2,5-10,18H,3-4H2/b13-8+.
What are the key properties of (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one?
(2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-hydroxy-2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 52865898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).