2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C16H16O3 — CID 10445129

IUPAC2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCCC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C16H16O3/c1-3-16(2)9-8-12-14(18)13(17)10-6-4-5-7-11(10)15(12)19-16/h4-7H,3,8-9H2,1-2H3
InChIKeyJZBRJAYYIUVRPT-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.14
Rot. Bonds1

About 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione

2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 10445129) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID10445129
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCCC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C16H16O3/c1-3-16(2)9-8-12-14(18)13(17)10-6-4-5-7-11(10)15(12)19-16/h4-7H,3,8-9H2,1-2H3
InChIKeyJZBRJAYYIUVRPT-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 10445129) is 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CCC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is JZBRJAYYIUVRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-3-16(2)9-8-12-14(18)13(17)10-6-4-5-7-11(10)15(12)19-16/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 256.30 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 10445129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).