3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione

C16H11NO3 — CID 149450046

IUPAC3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione
SMILESCC1ON=C2C3=C(C=CC21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C16H11NO3/c1-8-9-6-7-12-13(14(9)17-20-8)16(19)11-5-3-2-4-10(11)15(12)18/h2-9H,1H3
InChIKeyYXLIHKCGFBCUNS-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.32
Rot. Bonds

About 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione

3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione (PubChem CID 149450046) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione.

Molecular Properties

Compound Name3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione
PubChem CID149450046
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione
SMILESCC1ON=C2C3=C(C=CC21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C16H11NO3/c1-8-9-6-7-12-13(14(9)17-20-8)16(19)11-5-3-2-4-10(11)15(12)18/h2-9H,1H3
InChIKeyYXLIHKCGFBCUNS-UHFFFAOYSA-N
XLogP2.32
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2,3-Bis({[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy})-1,4-dihydronaphthalene-1,4-dione
CID 3982441
2,3-bis[[(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
CID 6055013
3a,4,5,6,7,7a-Hexahydro-1,2-benzoxazol-3-yl(phenyl)methanone
CID 85954010
2,3-Bis{[(2-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)amino]oxy}naphthoquinone
CID 5339806
2-(3-Methyl-4,5-dihydro-1,2-oxazol-5-yl)-1-phenylethanone
CID 14899381
5-Benzoyl-3-methyl-4-phenyl-4,5-dihydroisoxazole-2-oxide
CID 13483972
(1E)-1-phenacyloxyiminonaphthalen-2-one
CID 71545235
(5-Hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone
CID 102009648
2,3-Bis{[(3-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)amino]oxy}naphthoquinone
CID 5339586
Methanone, (4,5-dihydro-3,4-diphenyl-5-isoxazolyl)phenyl-
CID 571158
(2E)-2-phenylmethoxyiminonaphthalen-1-one
CID 11149700
[5-(Cyclohexylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone
CID 11459946

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione?
The IUPAC name of 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione (CID 149450046) is 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione.
What is the SMILES notation for 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione?
The canonical SMILES for 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione is CC1ON=C2C3=C(C=CC21)C(=O)c1ccccc1C3=O.
What is the InChIKey of 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione?
The InChIKey is YXLIHKCGFBCUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c1-8-9-6-7-12-13(14(9)17-20-8)16(19)11-5-3-2-4-10(11)15(12)18/h2-9H,1H3.
What are the key properties of 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione?
3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione has a molecular weight of 265.27 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,3a-dihydronaphtho[2,3-g][2,1]benzoxazole-6,11-dione is sourced from PubChem (CID 149450046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).