ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate

C19H17ClN6O4 — CID 135436203

IUPACethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc2cc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])ccc21
InChIInChI=1S/C19H17ClN6O4/c1-3-30-18(27)10-24-15-7-5-13(9-14(15)22-23-24)21-19-11(2)25(28)16-6-4-12(20)8-17(16)26(19)29/h4-9,21H,3,10H2,1-2H3
InChIKeyGCJBDTBXDASQKW-UHFFFAOYSA-N
MW428.84 g/mol
LogP2.12
Rot. Bonds5

About ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate

ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate (PubChem CID 135436203) has the molecular formula C19H17ClN6O4 and a molecular weight of 428.84 g/mol. Its IUPAC name is ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
PubChem CID135436203
Molecular FormulaC19H17ClN6O4
Molecular Weight428.84 g/mol
Exact Mass428.10
IUPAC Nameethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc2cc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])ccc21
InChIInChI=1S/C19H17ClN6O4/c1-3-30-18(27)10-24-15-7-5-13(9-14(15)22-23-24)21-19-11(2)25(28)16-6-4-12(20)8-17(16)26(19)29/h4-9,21H,3,10H2,1-2H3
InChIKeyGCJBDTBXDASQKW-UHFFFAOYSA-N
XLogP2.12
TPSA122.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate (CID 135436203) is ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate is CCOC(=O)Cn1nnc2cc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])ccc21.
What is the InChIKey of ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate?
The InChIKey is GCJBDTBXDASQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O4/c1-3-30-18(27)10-24-15-7-5-13(9-14(15)22-23-24)21-19-11(2)25(28)16-6-4-12(20)8-17(16)26(19)29/h4-9,21H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate?
ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate has a molecular weight of 428.84 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate is sourced from PubChem (CID 135436203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).