1-butyl-3,1-benzoxazine-2,4-dione

C12H13NO3 — CID 3412750

IUPAC1-butyl-3,1-benzoxazine-2,4-dione
SMILESCCCCn1c(=O)oc(=O)c2ccccc21
InChIInChI=1S/C12H13NO3/c1-2-3-8-13-10-7-5-4-6-9(10)11(14)16-12(13)15/h4-7H,2-3,8H2,1H3
InChIKeyGNXNHIFZVKBXAK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.75
Rot. Bonds3

About 1-butyl-3,1-benzoxazine-2,4-dione

1-butyl-3,1-benzoxazine-2,4-dione (PubChem CID 3412750) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-butyl-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-butyl-3,1-benzoxazine-2,4-dione
PubChem CID3412750
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-butyl-3,1-benzoxazine-2,4-dione
SMILESCCCCn1c(=O)oc(=O)c2ccccc21
InChIInChI=1S/C12H13NO3/c1-2-3-8-13-10-7-5-4-6-9(10)11(14)16-12(13)15/h4-7H,2-3,8H2,1H3
InChIKeyGNXNHIFZVKBXAK-UHFFFAOYSA-N
XLogP1.75
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-butyl-3,1-benzoxazine-2,4-dione (CID 3412750) is 1-butyl-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-butyl-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-butyl-3,1-benzoxazine-2,4-dione is CCCCn1c(=O)oc(=O)c2ccccc21.
What is the InChIKey of 1-butyl-3,1-benzoxazine-2,4-dione?
The InChIKey is GNXNHIFZVKBXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-3-8-13-10-7-5-4-6-9(10)11(14)16-12(13)15/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-butyl-3,1-benzoxazine-2,4-dione?
1-butyl-3,1-benzoxazine-2,4-dione has a molecular weight of 219.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 3412750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).