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

C17H12N4O5 — CID 3325026

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H12N4O5/c22-16(9-8-12-4-3-5-13(10-12)21(24)25)26-11-20-17(23)14-6-1-2-7-15(14)18-19-20/h1-10H,11H2
InChIKeyNQRSCYJBAADVEW-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.91
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 3325026) 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 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
PubChem CID3325026
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H12N4O5/c22-16(9-8-12-4-3-5-13(10-12)21(24)25)26-11-20-17(23)14-6-1-2-7-15(14)18-19-20/h1-10H,11H2
InChIKeyNQRSCYJBAADVEW-UHFFFAOYSA-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 (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6186016
(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-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4558981
(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-(5-methylfuran-2-yl)prop-2-enoate
CID 4019555
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607791
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate (CID 3325026) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate is O=C(C=Cc1cccc([N+](=O)[O-])c1)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is NQRSCYJBAADVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5/c22-16(9-8-12-4-3-5-13(10-12)21(24)25)26-11-20-17(23)14-6-1-2-7-15(14)18-19-20/h1-10H,11H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-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 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 3325026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).