7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide

C18H21BrN2O4 — CID 169092090

IUPAC7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCN1C(=O)C/C(=C\c2cccc(Br)c2)C1=O)NO
InChIInChI=1S/C18H21BrN2O4/c19-15-7-5-6-13(11-15)10-14-12-17(23)21(18(14)24)9-4-2-1-3-8-16(22)20-25/h5-7,10-11,25H,1-4,8-9,12H2,(H,20,22)/b14-10+
InChIKeyKKFUSWGIJYOQOH-GXDHUFHOSA-N
MW409.28 g/mol
LogP3.05
Rot. Bonds8

About 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide

7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide (PubChem CID 169092090) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide
PubChem CID169092090
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCN1C(=O)C/C(=C\c2cccc(Br)c2)C1=O)NO
InChIInChI=1S/C18H21BrN2O4/c19-15-7-5-6-13(11-15)10-14-12-17(23)21(18(14)24)9-4-2-1-3-8-16(22)20-25/h5-7,10-11,25H,1-4,8-9,12H2,(H,20,22)/b14-10+
InChIKeyKKFUSWGIJYOQOH-GXDHUFHOSA-N
XLogP3.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide (CID 169092090) is 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide is O=C(CCCCCCN1C(=O)C/C(=C\c2cccc(Br)c2)C1=O)NO.
What is the InChIKey of 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide?
The InChIKey is KKFUSWGIJYOQOH-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c19-15-7-5-6-13(11-15)10-14-12-17(23)21(18(14)24)9-4-2-1-3-8-16(22)20-25/h5-7,10-11,25H,1-4,8-9,12H2,(H,20,22)/b14-10+.
What are the key properties of 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide?
7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide has a molecular weight of 409.28 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 169092090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).