1-but-2-enyl-3,1-benzoxazine-2,4-dione

C12H11NO3 — CID 78925095

IUPAC1-but-2-enyl-3,1-benzoxazine-2,4-dione
SMILESCC=CCn1c(=O)oc(=O)c2ccccc21
InChIInChI=1S/C12H11NO3/c1-2-3-8-13-10-7-5-4-6-9(10)11(14)16-12(13)15/h2-7H,8H2,1H3
InChIKeyJIWMRCUBIBCZIV-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.53
Rot. Bonds2

About 1-but-2-enyl-3,1-benzoxazine-2,4-dione

1-but-2-enyl-3,1-benzoxazine-2,4-dione (PubChem CID 78925095) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-but-2-enyl-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-but-2-enyl-3,1-benzoxazine-2,4-dione
PubChem CID78925095
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-but-2-enyl-3,1-benzoxazine-2,4-dione
SMILESCC=CCn1c(=O)oc(=O)c2ccccc21
InChIInChI=1S/C12H11NO3/c1-2-3-8-13-10-7-5-4-6-9(10)11(14)16-12(13)15/h2-7H,8H2,1H3
InChIKeyJIWMRCUBIBCZIV-UHFFFAOYSA-N
XLogP1.53
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-but-2-enyl-3,1-benzoxazine-2,4-dione (CID 78925095) is 1-but-2-enyl-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-but-2-enyl-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-but-2-enyl-3,1-benzoxazine-2,4-dione is CC=CCn1c(=O)oc(=O)c2ccccc21.
What is the InChIKey of 1-but-2-enyl-3,1-benzoxazine-2,4-dione?
The InChIKey is JIWMRCUBIBCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-3-8-13-10-7-5-4-6-9(10)11(14)16-12(13)15/h2-7H,8H2,1H3.
What are the key properties of 1-but-2-enyl-3,1-benzoxazine-2,4-dione?
1-but-2-enyl-3,1-benzoxazine-2,4-dione has a molecular weight of 217.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 78925095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).