(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate

C20H19N5O5 — CID 4814604

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O5/c26-19-15-6-2-3-7-16(15)21-22-24(19)13-30-20(27)14-8-9-17(18(12-14)25(28)29)23-10-4-1-5-11-23/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyVFOFLRBMVZXIGV-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.50
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 4814604) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID4814604
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O5/c26-19-15-6-2-3-7-16(15)21-22-24(19)13-30-20(27)14-8-9-17(18(12-14)25(28)29)23-10-4-1-5-11-23/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyVFOFLRBMVZXIGV-UHFFFAOYSA-N
XLogP2.50
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4262572
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529095
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 4821422
1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9327415
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2566100
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539361
3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 27826035
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate (CID 4814604) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate is O=C(OCn1nnc2ccccc2c1=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is VFOFLRBMVZXIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c26-19-15-6-2-3-7-16(15)21-22-24(19)13-30-20(27)14-8-9-17(18(12-14)25(28)29)23-10-4-1-5-11-23/h2-3,6-9,12H,1,4-5,10-11,13H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 409.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 4814604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).