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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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).