(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

C21H17N5O5 — CID 16962971

IUPAC(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c2nc3ccccc3nc21
InChIInChI=1S/C21H17N5O5/c1-24-8-9-25(21-20(24)22-14-4-2-3-5-15(14)23-21)19(27)7-6-13-10-17-18(31-12-30-17)11-16(13)26(28)29/h2-7,10-11H,8-9,12H2,1H3/b7-6+
InChIKeyODTLAXWFBNKPSD-VOTSOKGWSA-N
MW419.40 g/mol
LogP2.76
Rot. Bonds3

About (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 16962971) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID16962971
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c2nc3ccccc3nc21
InChIInChI=1S/C21H17N5O5/c1-24-8-9-25(21-20(24)22-14-4-2-3-5-15(14)23-21)19(27)7-6-13-10-17-18(31-12-30-17)11-16(13)26(28)29/h2-7,10-11H,8-9,12H2,1H3/b7-6+
InChIKeyODTLAXWFBNKPSD-VOTSOKGWSA-N
XLogP2.76
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 16962971) is (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c2nc3ccccc3nc21.
What is the InChIKey of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is ODTLAXWFBNKPSD-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-24-8-9-25(21-20(24)22-14-4-2-3-5-15(14)23-21)19(27)7-6-13-10-17-18(31-12-30-17)11-16(13)26(28)29/h2-7,10-11H,8-9,12H2,1H3/b7-6+.
What are the key properties of (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 419.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 16962971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).