chromene-2,6,7-trione

C9H4O4 — CID 14717987

IUPACchromene-2,6,7-trione
SMILESO=C1C=c2ccc(=O)oc2=CC1=O
InChIInChI=1S/C9H4O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4H
InChIKeyBDTYTCHUEIBJHC-UHFFFAOYSA-N
MW176.13 g/mol
LogP-1.65
Rot. Bonds

About chromene-2,6,7-trione

chromene-2,6,7-trione (PubChem CID 14717987) has the molecular formula C9H4O4 and a molecular weight of 176.13 g/mol. Its IUPAC name is chromene-2,6,7-trione.

Molecular Properties

Compound Namechromene-2,6,7-trione
PubChem CID14717987
Molecular FormulaC9H4O4
Molecular Weight176.13 g/mol
Exact Mass176.01
IUPAC Namechromene-2,6,7-trione
SMILESO=C1C=c2ccc(=O)oc2=CC1=O
InChIInChI=1S/C9H4O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4H
InChIKeyBDTYTCHUEIBJHC-UHFFFAOYSA-N
XLogP-1.65
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Nigerapyrone E
CID 53483954
2H,5H-Pyrano[4,3-b]pyran-2,5-dione, 4,7-dimethyl-
CID 136944
2-ethyl-7-methyl-2H-pyrano[4,3-b]pyran-5-one
CID 44431112
Citreopyrone E
CID 10704839
4-Methoxy-3-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 76044969
4-Methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one
CID 85239337
CID 139591641
CID 139591641
Trichopyranone A
CID 156582515
3-Methyl-6-(4-oxopent-2-en-2-yl)pyran-2-one
CID 162814567
2,4-dimethyl-7H-chromen-7-one
CID 765984
Methyl 6-methyl-2-oxo-2H-pyran-5-carboxylate
CID 539675
5-Acetyl-6-methyl-2H-pyran-2-one
CID 102350305

Frequently Asked Questions

What is the IUPAC name of chromene-2,6,7-trione?
The IUPAC name of chromene-2,6,7-trione (CID 14717987) is chromene-2,6,7-trione.
What is the SMILES notation for chromene-2,6,7-trione?
The canonical SMILES for chromene-2,6,7-trione is O=C1C=c2ccc(=O)oc2=CC1=O.
What is the InChIKey of chromene-2,6,7-trione?
The InChIKey is BDTYTCHUEIBJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4H.
What are the key properties of chromene-2,6,7-trione?
chromene-2,6,7-trione has a molecular weight of 176.13 g/mol, XLogP of -1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chromene-2,6,7-trione is sourced from PubChem (CID 14717987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).