(1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate

C25H19N5O5 — CID 14970918

IUPAC(1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate
SMILESC[n+]1nn(/N=C(\[O-])c2ccc(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)cc2)c2ccccc21
InChIInChI=1S/C25H19N5O5/c1-28-20-4-2-3-5-21(20)30(27-28)26-24(33)18-10-6-16(7-11-18)17-8-12-19(13-9-17)25(34)35-29-22(31)14-15-23(29)32/h2-13H,14-15H2,1H3
InChIKeyXHDAEJCTYLQFBV-UHFFFAOYSA-N
MW469.46 g/mol
LogP1.32
Rot. Bonds5

About (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate

(1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate (PubChem CID 14970918) has the molecular formula C25H19N5O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate
PubChem CID14970918
Molecular FormulaC25H19N5O5
Molecular Weight469.46 g/mol
Exact Mass469.14
IUPAC Name(1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate
SMILESC[n+]1nn(/N=C(\[O-])c2ccc(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)cc2)c2ccccc21
InChIInChI=1S/C25H19N5O5/c1-28-20-4-2-3-5-21(20)30(27-28)26-24(33)18-10-6-16(7-11-18)17-8-12-19(13-9-17)25(34)35-29-22(31)14-15-23(29)32/h2-13H,14-15H2,1H3
InChIKeyXHDAEJCTYLQFBV-UHFFFAOYSA-N
XLogP1.32
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-(6-pyridin-2-yl-3-pyridinyl)benzoate
CID 102286988
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate
CID 50739417
(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
(2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate
CID 14970911
(2,5-dioxopyrrolidin-1-yl) 1-methylpyrazole-4-carboxylate
CID 155920798
dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium
CID 140580661
(2,5-dioxopyrrolidin-1-yl) 6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carboxylate
CID 46174378
(2,5-dioxopyrrolidin-1-yl) 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 10805345

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate?
The IUPAC name of (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate (CID 14970918) is (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate.
What is the SMILES notation for (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate?
The canonical SMILES for (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate is C[n+]1nn(/N=C(\[O-])c2ccc(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)cc2)c2ccccc21.
What is the InChIKey of (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate?
The InChIKey is XHDAEJCTYLQFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5/c1-28-20-4-2-3-5-21(20)30(27-28)26-24(33)18-10-6-16(7-11-18)17-8-12-19(13-9-17)25(34)35-29-22(31)14-15-23(29)32/h2-13H,14-15H2,1H3.
What are the key properties of (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate?
(1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate has a molecular weight of 469.46 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate is sourced from PubChem (CID 14970918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).