(3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C12H12ClN3O3 — CID 53322590

IUPAC(3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1Nc2ccc(Cl)cc2NC(=O)/C1=C/NCCO
InChIInChI=1S/C12H12ClN3O3/c13-7-1-2-9-10(5-7)16-12(19)8(11(18)15-9)6-14-3-4-17/h1-2,5-6,14,17H,3-4H2,(H,15,18)(H,16,19)/b8-6+
InChIKeyYWFXIUIBHZLOIZ-SOFGYWHQSA-N
MW281.70 g/mol
LogP0.70
Rot. Bonds3

About (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

(3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 53322590) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID53322590
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name(3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1Nc2ccc(Cl)cc2NC(=O)/C1=C/NCCO
InChIInChI=1S/C12H12ClN3O3/c13-7-1-2-9-10(5-7)16-12(19)8(11(18)15-9)6-14-3-4-17/h1-2,5-6,14,17H,3-4H2,(H,15,18)(H,16,19)/b8-6+
InChIKeyYWFXIUIBHZLOIZ-SOFGYWHQSA-N
XLogP0.70
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione
CID 53317362
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione
CID 53322591
(3E)-6-chloro-3-[(2-methoxyethylamino)methylene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 53322592
(3E)-6-chloro-3-[(2-methoxyethylamino)methylene]-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 53321274
(3E)-3-(butylaminomethylene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
CID 53319968
(3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 53319969
(3E)-7-chloro-3-[(2-methoxyethylamino)methylene]-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 53326501
7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
CID 10375841
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione
CID 53321273
8-chloro-5-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 21821944
8-Chloro-3-methyl-5-(3-methyl-2-butenyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 377484
8-Chloro-4-methyl-5-(3-methyl-2-butenyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 377485

Frequently Asked Questions

What is the IUPAC name of (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 53322590) is (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is O=C1Nc2ccc(Cl)cc2NC(=O)/C1=C/NCCO.
What is the InChIKey of (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is YWFXIUIBHZLOIZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-7-1-2-9-10(5-7)16-12(19)8(11(18)15-9)6-14-3-4-17/h1-2,5-6,14,17H,3-4H2,(H,15,18)(H,16,19)/b8-6+.
What are the key properties of (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
(3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 281.70 g/mol, XLogP of 0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53322590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).