(4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione

C13H12ClIN2O2 — CID 59405018

IUPAC(4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
SMILESCN(C)/C=C1\CC(=O)Nc2cc(Cl)c(I)cc2C1=O
InChIInChI=1S/C13H12ClIN2O2/c1-17(2)6-7-3-12(18)16-11-5-9(14)10(15)4-8(11)13(7)19/h4-6H,3H2,1-2H3,(H,16,18)/b7-6+
InChIKeyVJUSJMCTUBAOFM-VOTSOKGWSA-N
MW390.61 g/mol
LogP2.91
Rot. Bonds1

About (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione

(4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione (PubChem CID 59405018) has the molecular formula C13H12ClIN2O2 and a molecular weight of 390.61 g/mol. Its IUPAC name is (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name(4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
PubChem CID59405018
Molecular FormulaC13H12ClIN2O2
Molecular Weight390.61 g/mol
Exact Mass389.96
IUPAC Name(4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
SMILESCN(C)/C=C1\CC(=O)Nc2cc(Cl)c(I)cc2C1=O
InChIInChI=1S/C13H12ClIN2O2/c1-17(2)6-7-3-12(18)16-11-5-9(14)10(15)4-8(11)13(7)19/h4-6H,3H2,1-2H3,(H,16,18)/b7-6+
InChIKeyVJUSJMCTUBAOFM-VOTSOKGWSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 52.91
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

4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
CID 66935066
(4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile
CID 67433554
(4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione
CID 45378921
8-chloro-7-iodo-3,4-dihydro-1H-1-benzazepine-2,5-dione
CID 58476599
(8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione
CID 45379057
6-chloro-5-methyl-1,3-dihydroindol-2-one;ethane
CID 144928829
(2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one
CID 67426551
(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione
CID 5468963
6-chloro-5-(3-chloro-4-iodobenzoyl)-1,3-dihydroindol-2-one
CID 103219673
5,6-dichloro-1,3-dihydropyrrolo[3,2-b]pyridin-2-one
CID 10631965
S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 56507209
(4Z)-4-benzylidene-1H-1-benzazepine-2,5-dione
CID 50990375

Frequently Asked Questions

What is the IUPAC name of (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione?
The IUPAC name of (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione (CID 59405018) is (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione.
What is the SMILES notation for (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione?
The canonical SMILES for (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione is CN(C)/C=C1\CC(=O)Nc2cc(Cl)c(I)cc2C1=O.
What is the InChIKey of (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione?
The InChIKey is VJUSJMCTUBAOFM-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12ClIN2O2/c1-17(2)6-7-3-12(18)16-11-5-9(14)10(15)4-8(11)13(7)19/h4-6H,3H2,1-2H3,(H,16,18)/b7-6+.
What are the key properties of (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione?
(4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione has a molecular weight of 390.61 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione is sourced from PubChem (CID 59405018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).