(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one

C17H16N2O2 — CID 127051347

IUPAC(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one
SMILESCN(C)c1ccc(/C=C2\COc3ccccc3C2=O)cn1
InChIInChI=1S/C17H16N2O2/c1-19(2)16-8-7-12(10-18-16)9-13-11-21-15-6-4-3-5-14(15)17(13)20/h3-10H,11H2,1-2H3/b13-9+
InChIKeyUNLCGPRPDYKPRD-UKTHLTGXSA-N
MW280.33 g/mol
LogP2.81
Rot. Bonds2

About (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one

(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one (PubChem CID 127051347) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one
PubChem CID127051347
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one
SMILESCN(C)c1ccc(/C=C2\COc3ccccc3C2=O)cn1
InChIInChI=1S/C17H16N2O2/c1-19(2)16-8-7-12(10-18-16)9-13-11-21-15-6-4-3-5-14(15)17(13)20/h3-10H,11H2,1-2H3/b13-9+
InChIKeyUNLCGPRPDYKPRD-UKTHLTGXSA-N
XLogP2.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one (CID 127051347) is (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one is CN(C)c1ccc(/C=C2\COc3ccccc3C2=O)cn1.
What is the InChIKey of (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one?
The InChIKey is UNLCGPRPDYKPRD-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-19(2)16-8-7-12(10-18-16)9-13-11-21-15-6-4-3-5-14(15)17(13)20/h3-10H,11H2,1-2H3/b13-9+.
What are the key properties of (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one?
(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one has a molecular weight of 280.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one is sourced from PubChem (CID 127051347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).