ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one

C32H27N7O4+2 — CID 91358376

IUPACethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one
SMILESCCOC(=O)c1ccc2c(c1)nn(-c1ccccc1)c(=O)[n+]2C.[C-]#[N+]c1ccc2c(c1)nn(-c1ccccc1)c(=O)[n+]2C
InChIInChI=1S/C17H16N3O3.C15H11N4O/c1-3-23-16(21)12-9-10-15-14(11-12)18-20(17(22)19(15)2)13-7-5-4-6-8-13;1-16-11-8-9-14-13(10-11)17-19(15(20)18(14)2)12-6-4-3-5-7-12/h4-11H,3H2,1-2H3;3-10H,2H3/q2*+1
InChIKeyKKZWZCIHPKWZRU-UHFFFAOYSA-N
MW573.61 g/mol
LogP3.15
Rot. Bonds4

About ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one

ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one (PubChem CID 91358376) has the molecular formula C32H27N7O4+2 and a molecular weight of 573.61 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one
PubChem CID91358376
Molecular FormulaC32H27N7O4+2
Molecular Weight573.61 g/mol
Exact Mass573.21
IUPAC Nameethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one
SMILESCCOC(=O)c1ccc2c(c1)nn(-c1ccccc1)c(=O)[n+]2C.[C-]#[N+]c1ccc2c(c1)nn(-c1ccccc1)c(=O)[n+]2C
InChIInChI=1S/C17H16N3O3.C15H11N4O/c1-3-23-16(21)12-9-10-15-14(11-12)18-20(17(22)19(15)2)13-7-5-4-6-8-13;1-16-11-8-9-14-13(10-11)17-19(15(20)18(14)2)12-6-4-3-5-7-12/h4-11H,3H2,1-2H3;3-10H,2H3/q2*+1
InChIKeyKKZWZCIHPKWZRU-UHFFFAOYSA-N
XLogP3.15
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one?
The IUPAC name of ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one (CID 91358376) is ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one.
What is the SMILES notation for ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one?
The canonical SMILES for ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one is CCOC(=O)c1ccc2c(c1)nn(-c1ccccc1)c(=O)[n+]2C.[C-]#[N+]c1ccc2c(c1)nn(-c1ccccc1)c(=O)[n+]2C.
What is the InChIKey of ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one?
The InChIKey is KKZWZCIHPKWZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N3O3.C15H11N4O/c1-3-23-16(21)12-9-10-15-14(11-12)18-20(17(22)19(15)2)13-7-5-4-6-8-13;1-16-11-8-9-14-13(10-11)17-19(15(20)18(14)2)12-6-4-3-5-7-12/h4-11H,3H2,1-2H3;3-10H,2H3/q2*+1.
What are the key properties of ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one?
ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one has a molecular weight of 573.61 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxo-2-phenyl-1,2,4-benzotriazin-4-ium-7-carboxylate;7-isocyano-4-methyl-2-phenyl-1,2,4-benzotriazin-4-ium-3-one is sourced from PubChem (CID 91358376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).