(2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

C17H14BrNO2 — CID 139088080

IUPAC(2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cccnc1Br)C2=O
InChIInChI=1S/C17H14BrNO2/c1-21-14-6-7-15-11(10-14)4-5-12(16(15)20)9-13-3-2-8-19-17(13)18/h2-3,6-10H,4-5H2,1H3/b12-9+
InChIKeyKXTZARTYFRXBLN-FMIVXFBMSA-N
MW344.21 g/mol
LogP4.07
Rot. Bonds2

About (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

(2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 139088080) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID139088080
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name(2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cccnc1Br)C2=O
InChIInChI=1S/C17H14BrNO2/c1-21-14-6-7-15-11(10-14)4-5-12(16(15)20)9-13-3-2-8-19-17(13)18/h2-3,6-10H,4-5H2,1H3/b12-9+
InChIKeyKXTZARTYFRXBLN-FMIVXFBMSA-N
XLogP4.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-Methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11b)
CID 122172776
2-[(1-Benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
CID 118557808
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
(2E)-5-Methoxy-2-(pyridin-2-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11d)
CID 122172777
2-(2-Bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 162664371
(2Z)-6-methoxy-2-(pyridin-2-ylmethylene)-3,4-dihydronaphthalen-1(2H)-one
CID 5803693
2-[2-(4-Methoxy-phenyl)-2-oxo-ethyl]-1-methyl-isoquinolinium
CID 16681820
1-(3,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5468167
1-(4-Methoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5717022
(E)-1-Benzyl-4-((5,6-dimethoxy-1-oxo-1,3-dihydro-2H-inden-2-ylidene)methyl)pyridin-1-ium bromide
CID 15340688
1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylidenemethyl)-pyridinium
CID 15340689
(E)-1-(3-methoxyphenyl)-3-(3-pyridyl)prop-2-en-1-one
CID 19560590

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 139088080) is (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C\c1cccnc1Br)C2=O.
What is the InChIKey of (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is KXTZARTYFRXBLN-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-21-14-6-7-15-11(10-14)4-5-12(16(15)20)9-13-3-2-8-19-17(13)18/h2-3,6-10H,4-5H2,1H3/b12-9+.
What are the key properties of (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 344.21 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 139088080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).