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

C17H12N4O5 — CID 6186016

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H12N4O5/c22-16(10-9-12-5-1-4-8-15(12)21(24)25)26-11-20-17(23)13-6-2-3-7-14(13)18-19-20/h1-10H,11H2/b10-9+
InChIKeyXBQAOFNHNBFVEA-MDZDMXLPSA-N
MW352.31 g/mol
LogP1.91
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 6186016) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID6186016
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H12N4O5/c22-16(10-9-12-5-1-4-8-15(12)21(24)25)26-11-20-17(23)13-6-2-3-7-14(13)18-19-20/h1-10H,11H2/b10-9+
InChIKeyXBQAOFNHNBFVEA-MDZDMXLPSA-N
XLogP1.91
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
CID 3325026
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607791
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 4023290
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4019555
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2125037
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725154
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4558981
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 4821422
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 4814604
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (CID 6186016) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1[N+](=O)[O-])OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is XBQAOFNHNBFVEA-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H12N4O5/c22-16(10-9-12-5-1-4-8-15(12)21(24)25)26-11-20-17(23)13-6-2-3-7-14(13)18-19-20/h1-10H,11H2/b10-9+.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 352.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6186016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).