[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate

C15H16ClN3O4 — CID 6138991

IUPAC[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate
SMILESN/C(=N\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)
InChIKeyWITPFBUZIMGJKO-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.43
Rot. Bonds6

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

[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate (PubChem CID 6138991) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate
PubChem CID6138991
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate
SMILESN/C(=N\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)
InChIKeyWITPFBUZIMGJKO-UHFFFAOYSA-N
XLogP1.43
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate?
The IUPAC name of [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate (CID 6138991) is [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate.
What is the SMILES notation for [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate?
The canonical SMILES for [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate is N/C(=N\OC(=O)CCCN1C(=O)CCC1=O)c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate?
The InChIKey is WITPFBUZIMGJKO-UHFFFAOYSA-N. 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).
What are the key properties of [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate?
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate has a molecular weight of 337.76 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 4-(2,5-dioxopyrrolidin-1-yl)butanoate is sourced from PubChem (CID 6138991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).