6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione

C12H13NO3 — CID 63109421

IUPAC6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione
SMILESCCC(C)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C12H13NO3/c1-3-7(2)8-4-5-10-9(6-8)11(14)16-12(15)13-10/h4-7H,3H2,1-2H3,(H,13,15)
InChIKeyXGVAINQRSHJNBC-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.99
Rot. Bonds2

About 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione

6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione (PubChem CID 63109421) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione
PubChem CID63109421
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione
SMILESCCC(C)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C12H13NO3/c1-3-7(2)8-4-5-10-9(6-8)11(14)16-12(15)13-10/h4-7H,3H2,1-2H3,(H,13,15)
InChIKeyXGVAINQRSHJNBC-UHFFFAOYSA-N
XLogP1.99
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-butan-2-yl-4-methyl-1H-quinolin-2-one
CID 143778562
6-butan-2-yl-3-ethyl-2-methyl-1H-quinolin-4-one
CID 60999414
methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
CID 171896430
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanamide
CID 171869003
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile
CID 171871070
6-(dimethylamino)-1H-3,1-benzoxazine-2,4-dione
CID 12715795
6-butan-2-yl-2-phenyl-1H-quinolin-4-one
CID 43668331
5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde
CID 3737570
6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione
CID 170859876
6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione
CID 139667728
2-[5-[(2R)-butan-2-yl]-2-methyl-1H-indol-3-yl]ethanamine
CID 1381973
N-benzyl-N-ethyl-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide
CID 110676949

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione (CID 63109421) is 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione is CCC(C)c1ccc2[nH]c(=O)oc(=O)c2c1.
What is the InChIKey of 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is XGVAINQRSHJNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-7(2)8-4-5-10-9(6-8)11(14)16-12(15)13-10/h4-7H,3H2,1-2H3,(H,13,15).
What are the key properties of 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione?
6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 219.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 63109421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).