4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione

C13H13IN2O2 — CID 66935066

IUPAC4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
SMILESCN(C)C=C1CC(=O)Nc2ccc(I)cc2C1=O
InChIInChI=1S/C13H13IN2O2/c1-16(2)7-8-5-12(17)15-11-4-3-9(14)6-10(11)13(8)18/h3-4,6-7H,5H2,1-2H3,(H,15,17)
InChIKeyMPFDMTRXDJBJJB-UHFFFAOYSA-N
MW356.16 g/mol
LogP2.26
Rot. Bonds1

About 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione

4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione (PubChem CID 66935066) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
PubChem CID66935066
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC Name4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
SMILESCN(C)C=C1CC(=O)Nc2ccc(I)cc2C1=O
InChIInChI=1S/C13H13IN2O2/c1-16(2)7-8-5-12(17)15-11-4-3-9(14)6-10(11)13(8)18/h3-4,6-7H,5H2,1-2H3,(H,15,17)
InChIKeyMPFDMTRXDJBJJB-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 52.26
H-Bond Donors ≤ 51
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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Related Compounds

(4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
CID 59405018
(4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione
CID 45378921
(4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile
CID 67433554
(8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione
CID 45379057
7-iodo-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 10245205
(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione
CID 5468963
3-(aminomethylidene)-8-iodo-1H-1-benzazepine-2,5-dione
CID 141142338
(4Z)-4-benzylidene-1H-1-benzazepine-2,5-dione
CID 50990375
2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione
CID 159428638
3-(dimethylaminomethylidene)-5-fluoro-1H-indol-2-one
CID 70497193
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-iodo-2,4-dihydro-1H-isoquinolin-3-one
CID 143496799

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione?
The IUPAC name of 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione (CID 66935066) is 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione.
What is the SMILES notation for 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione?
The canonical SMILES for 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione is CN(C)C=C1CC(=O)Nc2ccc(I)cc2C1=O.
What is the InChIKey of 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione?
The InChIKey is MPFDMTRXDJBJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2/c1-16(2)7-8-5-12(17)15-11-4-3-9(14)6-10(11)13(8)18/h3-4,6-7H,5H2,1-2H3,(H,15,17).
What are the key properties of 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione?
4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione has a molecular weight of 356.16 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione is sourced from PubChem (CID 66935066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).