5,6-dimethyl-9-oxoxanthene-4-carbaldehyde

C16H12O3 — CID 156873174

IUPAC5,6-dimethyl-9-oxoxanthene-4-carbaldehyde
SMILESCc1ccc2c(=O)c3cccc(C=O)c3oc2c1C
InChIInChI=1S/C16H12O3/c1-9-6-7-13-14(18)12-5-3-4-11(8-17)16(12)19-15(13)10(9)2/h3-8H,1-2H3
InChIKeyGHLQJGWEKZQMLB-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.38
Rot. Bonds1

About 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde

5,6-dimethyl-9-oxoxanthene-4-carbaldehyde (PubChem CID 156873174) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde.

Molecular Properties

Compound Name5,6-dimethyl-9-oxoxanthene-4-carbaldehyde
PubChem CID156873174
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name5,6-dimethyl-9-oxoxanthene-4-carbaldehyde
SMILESCc1ccc2c(=O)c3cccc(C=O)c3oc2c1C
InChIInChI=1S/C16H12O3/c1-9-6-7-13-14(18)12-5-3-4-11(8-17)16(12)19-15(13)10(9)2/h3-8H,1-2H3
InChIKeyGHLQJGWEKZQMLB-UHFFFAOYSA-N
XLogP3.38
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-oxochromene-8-carbaldehyde
CID 155387779
5-bromo-3,4-dimethylxanthen-9-one
CID 59287847
3,4-dimethyl-5-prop-2-enylxanthen-9-one
CID 59287844
2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide
CID 71550063
N'-(benzenecarbonothioyl)-2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetohydrazide
CID 71550192
3-methyl-2-oxochromene-8-carbaldehyde
CID 13429634
2,3-dimethylbenzaldehyde;hydrazine
CID 158628869
2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
CID 24847680
2-methoxy-1,3-benzoxazole-7-carbaldehyde
CID 131191307
2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one
CID 91484908
4-oxo-2-phenylchromene-8-carbaldehyde
CID 13233926
2-(4-methoxyphenyl)-3-methyl-8-[(Z)-prop-1-enyl]chromen-4-one
CID 70447712

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde?
The IUPAC name of 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde (CID 156873174) is 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde.
What is the SMILES notation for 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde?
The canonical SMILES for 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde is Cc1ccc2c(=O)c3cccc(C=O)c3oc2c1C.
What is the InChIKey of 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde?
The InChIKey is GHLQJGWEKZQMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-9-6-7-13-14(18)12-5-3-4-11(8-17)16(12)19-15(13)10(9)2/h3-8H,1-2H3.
What are the key properties of 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde?
5,6-dimethyl-9-oxoxanthene-4-carbaldehyde has a molecular weight of 252.27 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-9-oxoxanthene-4-carbaldehyde is sourced from PubChem (CID 156873174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).