4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione

C14H17NO3 — CID 141139471

IUPAC4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione
SMILESCC1=CC=CC2NC(=O)OC(=O)C12CCC1CC1
InChIInChI=1S/C14H17NO3/c1-9-3-2-4-11-14(9,8-7-10-5-6-10)12(16)18-13(17)15-11/h2-4,10-11H,5-8H2,1H3,(H,15,17)
InChIKeyUONNRXHZIBMPMT-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.31
Rot. Bonds3

About 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione

4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione (PubChem CID 141139471) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione
PubChem CID141139471
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione
SMILESCC1=CC=CC2NC(=O)OC(=O)C12CCC1CC1
InChIInChI=1S/C14H17NO3/c1-9-3-2-4-11-14(9,8-7-10-5-6-10)12(16)18-13(17)15-11/h2-4,10-11H,5-8H2,1H3,(H,15,17)
InChIKeyUONNRXHZIBMPMT-UHFFFAOYSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione?
The IUPAC name of 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione (CID 141139471) is 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione is CC1=CC=CC2NC(=O)OC(=O)C12CCC1CC1.
What is the InChIKey of 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione?
The InChIKey is UONNRXHZIBMPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-3-2-4-11-14(9,8-7-10-5-6-10)12(16)18-13(17)15-11/h2-4,10-11H,5-8H2,1H3,(H,15,17).
What are the key properties of 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione?
4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione has a molecular weight of 247.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 141139471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).