3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione

C15H17NO3 — CID 91070929

IUPAC3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione
SMILESCc1noc2c1C(=O)C1C(=O)C=CCC1C2C(C)C
InChIInChI=1S/C15H17NO3/c1-7(2)11-9-5-4-6-10(17)13(9)14(18)12-8(3)16-19-15(11)12/h4,6-7,9,11,13H,5H2,1-3H3
InChIKeyHDCLCBQQFJBQSV-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.68
Rot. Bonds1

About 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione

3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione (PubChem CID 91070929) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione.

Molecular Properties

Compound Name3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione
PubChem CID91070929
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione
SMILESCc1noc2c1C(=O)C1C(=O)C=CCC1C2C(C)C
InChIInChI=1S/C15H17NO3/c1-7(2)11-9-5-4-6-10(17)13(9)14(18)12-8(3)16-19-15(11)12/h4,6-7,9,11,13H,5H2,1-3H3
InChIKeyHDCLCBQQFJBQSV-UHFFFAOYSA-N
XLogP2.68
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione with MolForge

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Related Compounds

5-cyclopropyl-3-methyl-4-(5-methyl-2-pyridinyl)-1,2-oxazole;ethane
CID 142624752
1-(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-2-one
CID 142624811
1-(5-cyclopropyl-4-methyl-1,2-oxazol-3-yl)-4-propan-2-yl-4H-imidazol-5-one
CID 57274414
1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
CID 100921199
6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one
CID 15690351
5-cyclopropyl-3,4-di(propan-2-yl)-1,2-oxazole
CID 146526741
2-methyl-1-propan-2-ylcyclopenta-1,3-diene
CID 18914846
5-cyclopropyl-4-propan-2-yl-1,2-oxazole-3-carboxylic acid
CID 105448821
5-cyclopropyl-3-methyl-4-(4-methyl-2-pyridinyl)-1,2-oxazole
CID 142624823
1-methyl-4-(trifluoromethyl)-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one
CID 67815309
5-cyclopropyl-3-propan-2-yl-1,2-oxazol-4-amine
CID 82414163
5-(methylamino)cyclopent-2-en-1-one
CID 143826604

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione?
The IUPAC name of 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione (CID 91070929) is 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione.
What is the SMILES notation for 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione?
The canonical SMILES for 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione is Cc1noc2c1C(=O)C1C(=O)C=CCC1C2C(C)C.
What is the InChIKey of 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione?
The InChIKey is HDCLCBQQFJBQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-7(2)11-9-5-4-6-10(17)13(9)14(18)12-8(3)16-19-15(11)12/h4,6-7,9,11,13H,5H2,1-3H3.
What are the key properties of 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione?
3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione has a molecular weight of 259.30 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-propan-2-yl-4a,8,8a,9-tetrahydrobenzo[f][1,2]benzoxazole-4,5-dione is sourced from PubChem (CID 91070929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).