(8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione

C12H13N3O2 — CID 45379057

IUPAC(8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione
SMILESCN(C)/C=C1\CC(=O)Nc2cccnc2C1=O
InChIInChI=1S/C12H13N3O2/c1-15(2)7-8-6-10(16)14-9-4-3-5-13-11(9)12(8)17/h3-5,7H,6H2,1-2H3,(H,14,16)/b8-7+
InChIKeyZRWHWTHVGFVSNF-BQYQJAHWSA-N
MW231.25 g/mol
LogP1.05
Rot. Bonds1

About (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione

(8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione (PubChem CID 45379057) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione.

Molecular Properties

Compound Name(8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione
PubChem CID45379057
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione
SMILESCN(C)/C=C1\CC(=O)Nc2cccnc2C1=O
InChIInChI=1S/C12H13N3O2/c1-15(2)7-8-6-10(16)14-9-4-3-5-13-11(9)12(8)17/h3-5,7H,6H2,1-2H3,(H,14,16)/b8-7+
InChIKeyZRWHWTHVGFVSNF-BQYQJAHWSA-N
XLogP1.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-(dimethylaminomethylidene)-1H-pyrido[4,3-b]azepine-2,5-dione
CID 45378921
(7E)-7-(dimethylaminomethylidene)-5,6-dihydroquinolin-8-one
CID 11063497
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)-8-chloro-4-(dimethylaminomethylidene)-7-iodo-1H-1-benzazepine-2,5-dione
CID 59405018
6-(dimethylaminomethylidene)-7,8-dihydroquinolin-5-one
CID 54008411
3-(pyridin-2-ylmethylidene)pyrrolidine-2,5-dione
CID 76657528
(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione
CID 5468963
(3E)-3-(dimethylaminomethylidene)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-one
CID 46196886
3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione
CID 45379342
1,4-dihydro-1,5-naphthyridine-2,3-dione
CID 58564731
(4Z)-4-benzylidene-1H-1-benzazepine-2,5-dione
CID 50990375

Frequently Asked Questions

What is the IUPAC name of (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione?
The IUPAC name of (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione (CID 45379057) is (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione.
What is the SMILES notation for (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione?
The canonical SMILES for (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione is CN(C)/C=C1\CC(=O)Nc2cccnc2C1=O.
What is the InChIKey of (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione?
The InChIKey is ZRWHWTHVGFVSNF-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15(2)7-8-6-10(16)14-9-4-3-5-13-11(9)12(8)17/h3-5,7H,6H2,1-2H3,(H,14,16)/b8-7+.
What are the key properties of (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione?
(8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione has a molecular weight of 231.25 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-(dimethylaminomethylidene)-5H-pyrido[3,2-b]azepine-6,9-dione is sourced from PubChem (CID 45379057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).