4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate

C18H19NO3 — CID 3452918

IUPAC4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate
SMILESCC[NH+](CC)Cc1c([O-])ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C18H19NO3/c1-3-19(4-2)11-15-16(20)10-9-13-12-7-5-6-8-14(12)18(21)22-17(13)15/h5-10,20H,3-4,11H2,1-2H3
InChIKeyIRRGVABWKVHMJR-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.44
Rot. Bonds4

About 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate

4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate (PubChem CID 3452918) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate.

Molecular Properties

Compound Name4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate
PubChem CID3452918
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate
SMILESCC[NH+](CC)Cc1c([O-])ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C18H19NO3/c1-3-19(4-2)11-15-16(20)10-9-13-12-7-5-6-8-14(12)18(21)22-17(13)15/h5-10,20H,3-4,11H2,1-2H3
InChIKeyIRRGVABWKVHMJR-UHFFFAOYSA-N
XLogP1.44
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate?
The IUPAC name of 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate (CID 3452918) is 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate.
What is the SMILES notation for 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate?
The canonical SMILES for 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate is CC[NH+](CC)Cc1c([O-])ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate?
The InChIKey is IRRGVABWKVHMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-19(4-2)11-15-16(20)10-9-13-12-7-5-6-8-14(12)18(21)22-17(13)15/h5-10,20H,3-4,11H2,1-2H3.
What are the key properties of 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate?
4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate has a molecular weight of 297.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate is sourced from PubChem (CID 3452918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).