4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione

C16H14O3 — CID 167404719

IUPAC4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione
SMILESC=C1c2ccccc2C(=O)C1C1CCC(=O)CC1=O
InChIInChI=1S/C16H14O3/c1-9-11-4-2-3-5-12(11)16(19)15(9)13-7-6-10(17)8-14(13)18/h2-5,13,15H,1,6-8H2
InChIKeyHAZMKJPBXCCCIQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.45
Rot. Bonds1

About 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione

4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione (PubChem CID 167404719) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione
PubChem CID167404719
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione
SMILESC=C1c2ccccc2C(=O)C1C1CCC(=O)CC1=O
InChIInChI=1S/C16H14O3/c1-9-11-4-2-3-5-12(11)16(19)15(9)13-7-6-10(17)8-14(13)18/h2-5,13,15H,1,6-8H2
InChIKeyHAZMKJPBXCCCIQ-UHFFFAOYSA-N
XLogP2.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxocyclohexyl)-4-methylindene-1,3-dione
CID 176626118
4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione
CID 163897709
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
2-(2-oxocyclobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 13419689
3-(1,3-dioxo-4H-naphthalen-2-yl)piperidine-2,6-dione;ethane
CID 144947853
(4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione
CID 175478748
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98115769
tricyclo[5.4.0.02,6]undeca-1(11),7,9-trien-3-one
CID 130027584
1-methylidene-1a,6a-dihydrocyclopropa[a]inden-6-one
CID 86001889
3-methylidene-2-(4-oxocyclohexyl)isoindol-1-one
CID 79672188
(8S)-8-phenylcyclodecane-1,3,6-trione
CID 125480091

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione (CID 167404719) is 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione is C=C1c2ccccc2C(=O)C1C1CCC(=O)CC1=O.
What is the InChIKey of 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione?
The InChIKey is HAZMKJPBXCCCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-9-11-4-2-3-5-12(11)16(19)15(9)13-7-6-10(17)8-14(13)18/h2-5,13,15H,1,6-8H2.
What are the key properties of 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione?
4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione has a molecular weight of 254.28 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 167404719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).