8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione

C14H17NO3 — CID 18803315

IUPAC8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
SMILESCc1cccc2c(=O)oc(=O)n(CCC(C)C)c12
InChIInChI=1S/C14H17NO3/c1-9(2)7-8-15-12-10(3)5-4-6-11(12)13(16)18-14(15)17/h4-6,9H,7-8H2,1-3H3
InChIKeyJQXRRLUGCUETDE-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.31
Rot. Bonds3

About 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione

8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione (PubChem CID 18803315) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
PubChem CID18803315
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
SMILESCc1cccc2c(=O)oc(=O)n(CCC(C)C)c12
InChIInChI=1S/C14H17NO3/c1-9(2)7-8-15-12-10(3)5-4-6-11(12)13(16)18-14(15)17/h4-6,9H,7-8H2,1-3H3
InChIKeyJQXRRLUGCUETDE-UHFFFAOYSA-N
XLogP2.31
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
The IUPAC name of 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione (CID 18803315) is 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione is Cc1cccc2c(=O)oc(=O)n(CCC(C)C)c12.
What is the InChIKey of 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
The InChIKey is JQXRRLUGCUETDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)7-8-15-12-10(3)5-4-6-11(12)13(16)18-14(15)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione has a molecular weight of 247.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).