1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione

C13H15NO4 — CID 11586859

IUPAC1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione
SMILESCOC(C)CCn1c(=O)oc(=O)c2ccccc21
InChIInChI=1S/C13H15NO4/c1-9(17-2)7-8-14-11-6-4-3-5-10(11)12(15)18-13(14)16/h3-6,9H,7-8H2,1-2H3
InChIKeyCKRZWMFKHZJGRA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.38
Rot. Bonds4

About 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione

1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione (PubChem CID 11586859) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione
PubChem CID11586859
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione
SMILESCOC(C)CCn1c(=O)oc(=O)c2ccccc21
InChIInChI=1S/C13H15NO4/c1-9(17-2)7-8-14-11-6-4-3-5-10(11)12(15)18-13(14)16/h3-6,9H,7-8H2,1-2H3
InChIKeyCKRZWMFKHZJGRA-UHFFFAOYSA-N
XLogP1.38
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-propan-2-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 19099459
1-methoxy-3,1-benzoxazine-2,4-dione
CID 140665650
1-but-2-enyl-3,1-benzoxazine-2,4-dione
CID 78925095
1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione
CID 11687680
1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802300
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione
CID 4005781
1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione
CID 86604806
7-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
CID 11528934
6-fluoro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
CID 11601266
1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802307
1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione (CID 11586859) is 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione is COC(C)CCn1c(=O)oc(=O)c2ccccc21.
What is the InChIKey of 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione?
The InChIKey is CKRZWMFKHZJGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(17-2)7-8-14-11-6-4-3-5-10(11)12(15)18-13(14)16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione?
1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione has a molecular weight of 249.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 11586859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).