4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate

C17H17N5O6 — CID 53291793

IUPAC4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CN(C1CC1)C1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H17N5O6/c1-19-14(17(25)28-18-19)9-20(10-2-3-10)13-8-15(23)21(16(13)24)11-4-6-12(7-5-11)22(26)27/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyVHSJQAHAQJMLOT-UHFFFAOYSA-N
MW387.35 g/mol
LogP-0.22
Rot. Bonds6

About 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate

4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291793) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291793
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CN(C1CC1)C1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H17N5O6/c1-19-14(17(25)28-18-19)9-20(10-2-3-10)13-8-15(23)21(16(13)24)11-4-6-12(7-5-11)22(26)27/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyVHSJQAHAQJMLOT-UHFFFAOYSA-N
XLogP-0.22
TPSA136.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53291793) is 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1CN(C1CC1)C1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is VHSJQAHAQJMLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-19-14(17(25)28-18-19)9-20(10-2-3-10)13-8-15(23)21(16(13)24)11-4-6-12(7-5-11)22(26)27/h4-7,10,13H,2-3,8-9H2,1H3.
What are the key properties of 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 387.35 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).