3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione

C11H9IN2O2 — CID 141142338

IUPAC3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione
SMILESNC=C1CC(=O)c2ccc(I)cc2NC1=O
InChIInChI=1S/C11H9IN2O2/c12-7-1-2-8-9(4-7)14-11(16)6(5-13)3-10(8)15/h1-2,4-5H,3,13H2,(H,14,16)
InChIKeyZOOLHXDAEHQARM-UHFFFAOYSA-N
MW328.11 g/mol
LogP1.66
Rot. Bonds

About 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione

3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione (PubChem CID 141142338) has the molecular formula C11H9IN2O2 and a molecular weight of 328.11 g/mol. Its IUPAC name is 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione
PubChem CID141142338
Molecular FormulaC11H9IN2O2
Molecular Weight328.11 g/mol
Exact Mass327.97
IUPAC Name3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione
SMILESNC=C1CC(=O)c2ccc(I)cc2NC1=O
InChIInChI=1S/C11H9IN2O2/c12-7-1-2-8-9(4-7)14-11(16)6(5-13)3-10(8)15/h1-2,4-5H,3,13H2,(H,14,16)
InChIKeyZOOLHXDAEHQARM-UHFFFAOYSA-N
XLogP1.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione?
The IUPAC name of 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione (CID 141142338) is 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione.
What is the SMILES notation for 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione?
The canonical SMILES for 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione is NC=C1CC(=O)c2ccc(I)cc2NC1=O.
What is the InChIKey of 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione?
The InChIKey is ZOOLHXDAEHQARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O2/c12-7-1-2-8-9(4-7)14-11(16)6(5-13)3-10(8)15/h1-2,4-5H,3,13H2,(H,14,16).
What are the key properties of 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione?
3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione has a molecular weight of 328.11 g/mol, XLogP of 1.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione is sourced from PubChem (CID 141142338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).