(4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile

C14H13N3O2 — CID 67433554

IUPAC(4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile
SMILESCN(C)/C=C1/CC(=O)Nc2cc(C#N)ccc2C1=O
InChIInChI=1S/C14H13N3O2/c1-17(2)8-10-6-13(18)16-12-5-9(7-15)3-4-11(12)14(10)19/h3-5,8H,6H2,1-2H3,(H,16,18)/b10-8-
InChIKeyDFVJCSLHUZIMAZ-NTMALXAHSA-N
MW255.28 g/mol
LogP1.53
Rot. Bonds1

About (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile

(4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile (PubChem CID 67433554) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile.

Molecular Properties

Compound Name(4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile
PubChem CID67433554
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name(4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile
SMILESCN(C)/C=C1/CC(=O)Nc2cc(C#N)ccc2C1=O
InChIInChI=1S/C14H13N3O2/c1-17(2)8-10-6-13(18)16-12-5-9(7-15)3-4-11(12)14(10)19/h3-5,8H,6H2,1-2H3,(H,16,18)/b10-8-
InChIKeyDFVJCSLHUZIMAZ-NTMALXAHSA-N
XLogP1.53
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile?
The IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile (CID 67433554) is (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile.
What is the SMILES notation for (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile?
The canonical SMILES for (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile is CN(C)/C=C1/CC(=O)Nc2cc(C#N)ccc2C1=O.
What is the InChIKey of (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile?
The InChIKey is DFVJCSLHUZIMAZ-NTMALXAHSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-17(2)8-10-6-13(18)16-12-5-9(7-15)3-4-11(12)14(10)19/h3-5,8H,6H2,1-2H3,(H,16,18)/b10-8-.
What are the key properties of (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile?
(4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(dimethylaminomethylidene)-2,5-dioxo-1H-1-benzazepine-8-carbonitrile is sourced from PubChem (CID 67433554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).