2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione

C15H14O3 — CID 87478698

IUPAC2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)CC=C2C(=O)C(=O)C3C=CC=CC3=C2O1
InChIInChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-7,9H,8H2,1-2H3
InChIKeySTNXUFVASTWBFX-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.26
Rot. Bonds

About 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione

2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 87478698) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione
PubChem CID87478698
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)CC=C2C(=O)C(=O)C3C=CC=CC3=C2O1
InChIInChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-7,9H,8H2,1-2H3
InChIKeySTNXUFVASTWBFX-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 145474097
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CID 163706277
CID 163706277
CID 12167852
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CID 34179448
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CID 34179452
CID 34179452
CID 46901145
CID 46901145
CID 101390164
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CID 101522288
CID 101522288

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione (CID 87478698) is 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione is CC1(C)CC=C2C(=O)C(=O)C3C=CC=CC3=C2O1.
What is the InChIKey of 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is STNXUFVASTWBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-7,9H,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione?
2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 242.27 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 87478698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).