2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one

C17H15NO4 — CID 67609078

IUPAC2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one
SMILESCN(C)c1cccc(-c2cc(=O)c3ccc(O)c(O)c3o2)c1
InChIInChI=1S/C17H15NO4/c1-18(2)11-5-3-4-10(8-11)15-9-14(20)12-6-7-13(19)16(21)17(12)22-15/h3-9,19,21H,1-2H3
InChIKeyVSBATDCSBPRREY-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.94
Rot. Bonds2

About 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one

2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one (PubChem CID 67609078) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one
PubChem CID67609078
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one
SMILESCN(C)c1cccc(-c2cc(=O)c3ccc(O)c(O)c3o2)c1
InChIInChI=1S/C17H15NO4/c1-18(2)11-5-3-4-10(8-11)15-9-14(20)12-6-7-13(19)16(21)17(12)22-15/h3-9,19,21H,1-2H3
InChIKeyVSBATDCSBPRREY-UHFFFAOYSA-N
XLogP2.94
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one?
The IUPAC name of 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one (CID 67609078) is 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one.
What is the SMILES notation for 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one?
The canonical SMILES for 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one is CN(C)c1cccc(-c2cc(=O)c3ccc(O)c(O)c3o2)c1.
What is the InChIKey of 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one?
The InChIKey is VSBATDCSBPRREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-18(2)11-5-3-4-10(8-11)15-9-14(20)12-6-7-13(19)16(21)17(12)22-15/h3-9,19,21H,1-2H3.
What are the key properties of 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one?
2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one has a molecular weight of 297.31 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one is sourced from PubChem (CID 67609078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).