(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=C/1\CC(=O)NC2=CC(=C(C=C2C1=O)I)Cl
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
MW390.60 g/mol
LogP2.20
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 390.60 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 Weight390.60 g/mol
Exact Mass389.96
IUPAC Name(4E)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
SMILESCN(C)/C=C/1\CC(=O)NC2=CC(=C(C=C2C1=O)I)Cl
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
XLogP2.20
TPSA49.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity425

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 52.20
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

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CID 761550
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CID 2186728
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CID 4827116
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CID 71217352
CID 16778301
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CID 4937818
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CID 137657592
CID 137657592
CID 145965277
CID 145965277
CID 145966873
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CID 145972541
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CID 145977739
CID 145977739

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=C/1\CC(=O)NC2=CC(=C(C=C2C1=O)I)Cl.
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 390.60 g/mol, XLogP of 2.20, 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).