2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione

C15H12O3 — CID 101032425

IUPAC2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2COc3ccccc3C2)=C1
InChIInChI=1S/C15H12O3/c16-12-5-6-14(17)13(8-12)11-7-10-3-1-2-4-15(10)18-9-11/h1-6,8,11H,7,9H2
InChIKeyYNBCLEQSHUHGJL-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.87
Rot. Bonds1

About 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione

2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 101032425) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID101032425
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2COc3ccccc3C2)=C1
InChIInChI=1S/C15H12O3/c16-12-5-6-14(17)13(8-12)11-7-10-3-1-2-4-15(10)18-9-11/h1-6,8,11H,7,9H2
InChIKeyYNBCLEQSHUHGJL-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one
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CID 146276535
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-chromene
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4-(3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol
CID 139809687
3,4-dihydro-2H-chromene-3-carboxylic acid
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5-bromo-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-thiadiazole
CID 102618251
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
4-amino-2-(3,4-dihydro-2H-chromen-3-yl)pyrimidine-5-carboxamide
CID 116647896
(3S)-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene
CID 100986544
(Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid
CID 96893072
1-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazol-4-yl]ethanone
CID 65404995
2-(3,4-dihydro-2H-chromen-3-yl)-1,3-thiazole-5-carboxylic acid
CID 65408477

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 101032425) is 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YNBCLEQSHUHGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c16-12-5-6-14(17)13(8-12)11-7-10-3-1-2-4-15(10)18-9-11/h1-6,8,11H,7,9H2.
What are the key properties of 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione?
2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 240.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101032425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).