[amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium

C15H17ClN3O4+ — CID 2219840

IUPAC[amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium
SMILESNC(=[NH+]OC(=O)CCCN1C(=O)CCC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O4/c16-11-5-3-10(4-6-11)15(17)18-23-14(22)2-1-9-19-12(20)7-8-13(19)21/h3-6H,1-2,7-9H2,(H2,17,18)/p+1
InChIKeyWITPFBUZIMGJKO-UHFFFAOYSA-O
MW338.77 g/mol
LogP-0.49
Rot. Bonds6

About [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium

[amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium (PubChem CID 2219840) has the molecular formula C15H17ClN3O4+ and a molecular weight of 338.77 g/mol. Its IUPAC name is [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium.

Molecular Properties

Compound Name[amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium
PubChem CID2219840
Molecular FormulaC15H17ClN3O4+
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name[amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium
SMILESNC(=[NH+]OC(=O)CCCN1C(=O)CCC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O4/c16-11-5-3-10(4-6-11)15(17)18-23-14(22)2-1-9-19-12(20)7-8-13(19)21/h3-6H,1-2,7-9H2,(H2,17,18)/p+1
InChIKeyWITPFBUZIMGJKO-UHFFFAOYSA-O
XLogP-0.49
TPSA103.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium?
The IUPAC name of [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium (CID 2219840) is [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium.
What is the SMILES notation for [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium?
The canonical SMILES for [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium is NC(=[NH+]OC(=O)CCCN1C(=O)CCC1=O)c1ccc(Cl)cc1.
What is the InChIKey of [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium?
The InChIKey is WITPFBUZIMGJKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16ClN3O4/c16-11-5-3-10(4-6-11)15(17)18-23-14(22)2-1-9-19-12(20)7-8-13(19)21/h3-6H,1-2,7-9H2,(H2,17,18)/p+1.
What are the key properties of [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium?
[amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium has a molecular weight of 338.77 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-chlorophenyl)methylidene]-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]azanium is sourced from PubChem (CID 2219840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).