(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate

C15H11N3O4 — CID 2122512

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C15H11N3O4/c19-14(8-7-11-4-3-9-21-11)22-10-18-15(20)12-5-1-2-6-13(12)16-17-18/h1-9H,10H2/b8-7+
InChIKeyWJLLRXHTSDYCCE-BQYQJAHWSA-N
MW297.27 g/mol
LogP1.60
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 2122512) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID2122512
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C15H11N3O4/c19-14(8-7-11-4-3-9-21-11)22-10-18-15(20)12-5-1-2-6-13(12)16-17-18/h1-9H,10H2/b8-7+
InChIKeyWJLLRXHTSDYCCE-BQYQJAHWSA-N
XLogP1.60
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate (CID 2122512) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is WJLLRXHTSDYCCE-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-14(8-7-11-4-3-9-21-11)22-10-18-15(20)12-5-1-2-6-13(12)16-17-18/h1-9H,10H2/b8-7+.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 297.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 2122512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).