3-(dimethylaminomethylidene)-6-methylchromen-4-one

C13H15NO2 — CID 68547419

IUPAC3-(dimethylaminomethylidene)-6-methylchromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(=CN(C)C)CO2
InChIInChI=1S/C13H15NO2/c1-9-4-5-12-11(6-9)13(15)10(8-16-12)7-14(2)3/h4-7H,8H2,1-3H3
InChIKeyJIWVLIADWZKYRF-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.02
Rot. Bonds1

About 3-(dimethylaminomethylidene)-6-methylchromen-4-one

3-(dimethylaminomethylidene)-6-methylchromen-4-one (PubChem CID 68547419) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(dimethylaminomethylidene)-6-methylchromen-4-one.

Molecular Properties

Compound Name3-(dimethylaminomethylidene)-6-methylchromen-4-one
PubChem CID68547419
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(dimethylaminomethylidene)-6-methylchromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(=CN(C)C)CO2
InChIInChI=1S/C13H15NO2/c1-9-4-5-12-11(6-9)13(15)10(8-16-12)7-14(2)3/h4-7H,8H2,1-3H3
InChIKeyJIWVLIADWZKYRF-UHFFFAOYSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(dimethylaminomethylidene)-6-methylchromen-4-one?
The IUPAC name of 3-(dimethylaminomethylidene)-6-methylchromen-4-one (CID 68547419) is 3-(dimethylaminomethylidene)-6-methylchromen-4-one.
What is the SMILES notation for 3-(dimethylaminomethylidene)-6-methylchromen-4-one?
The canonical SMILES for 3-(dimethylaminomethylidene)-6-methylchromen-4-one is Cc1ccc2c(c1)C(=O)C(=CN(C)C)CO2.
What is the InChIKey of 3-(dimethylaminomethylidene)-6-methylchromen-4-one?
The InChIKey is JIWVLIADWZKYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-4-5-12-11(6-9)13(15)10(8-16-12)7-14(2)3/h4-7H,8H2,1-3H3.
What are the key properties of 3-(dimethylaminomethylidene)-6-methylchromen-4-one?
3-(dimethylaminomethylidene)-6-methylchromen-4-one has a molecular weight of 217.27 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminomethylidene)-6-methylchromen-4-one is sourced from PubChem (CID 68547419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).