4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione

C15H13NO3 — CID 10923106

IUPAC4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione
SMILESCC1(C)COC(C2=CC(=O)C(=O)c3ccccc32)=N1
InChIInChI=1S/C15H13NO3/c1-15(2)8-19-14(16-15)11-7-12(17)13(18)10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3
InChIKeyPONLIRUDMVTPTR-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.04
Rot. Bonds1

About 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione

4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione (PubChem CID 10923106) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione
PubChem CID10923106
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione
SMILESCC1(C)COC(C2=CC(=O)C(=O)c3ccccc32)=N1
InChIInChI=1S/C15H13NO3/c1-15(2)8-19-14(16-15)11-7-12(17)13(18)10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3
InChIKeyPONLIRUDMVTPTR-UHFFFAOYSA-N
XLogP2.04
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Tgg-II-23A
CID 370786
1-(4,4-Dimethyl-4,5-dihydro-2-oxazolyl)-1-methyl-2-methoxynaphthalen-4(1H)-one
CID 370783
1-(4,4-Dimethyl-4,5-dihydro-2-oxazolyl)-1-methyl-4-isopropylnaphthalen-2(1H)-one
CID 370784
(3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl)(phenyl)methanone
CID 382481
1-(4,4-dimethyl-5H-oxazol-2-yl)-1-methyl-naphthalen-2-one
CID 455270
Methanone, (4,5-dihydro-4,4-dimethyl-2-oxazolyl)phenyl-
CID 12296631
1-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylphenyl]ethanone
CID 13433196
2'-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)biphenyl-4-carbaldehyde
CID 44478316
4-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)benzophenone
CID 70884173
4-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-3-methoxy-4-(4-methyl-3-pentenyl)-1(4H)-naphthalenone
CID 370788
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorobenzaldehyde
CID 86617888
(2Z)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylphenyl]-2-(1-fluoroethenyl)penta-2,4-dien-1-one
CID 144340308

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione?
The IUPAC name of 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione (CID 10923106) is 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione.
What is the SMILES notation for 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione?
The canonical SMILES for 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione is CC1(C)COC(C2=CC(=O)C(=O)c3ccccc32)=N1.
What is the InChIKey of 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione?
The InChIKey is PONLIRUDMVTPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-15(2)8-19-14(16-15)11-7-12(17)13(18)10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3.
What are the key properties of 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione?
4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione has a molecular weight of 255.27 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione is sourced from PubChem (CID 10923106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).