(2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one

C20H19N3O4 — CID 67702535

IUPAC(2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one
SMILESCN(C)/C=C1/CCC(=O)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-21(2)13-16-11-12-19(24)17-5-3-4-6-18(17)22(16)20(25)14-7-9-15(10-8-14)23(26)27/h3-10,13H,11-12H2,1-2H3/b16-13-
InChIKeyWTVPJEZYJJWQDH-SSZFMOIBSA-N
MW365.39 g/mol
LogP3.62
Rot. Bonds3

About (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one

(2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one (PubChem CID 67702535) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one.

Molecular Properties

Compound Name(2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one
PubChem CID67702535
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one
SMILESCN(C)/C=C1/CCC(=O)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-21(2)13-16-11-12-19(24)17-5-3-4-6-18(17)22(16)20(25)14-7-9-15(10-8-14)23(26)27/h3-10,13H,11-12H2,1-2H3/b16-13-
InChIKeyWTVPJEZYJJWQDH-SSZFMOIBSA-N
XLogP3.62
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one?
The IUPAC name of (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one (CID 67702535) is (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one.
What is the SMILES notation for (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one?
The canonical SMILES for (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one is CN(C)/C=C1/CCC(=O)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one?
The InChIKey is WTVPJEZYJJWQDH-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-21(2)13-16-11-12-19(24)17-5-3-4-6-18(17)22(16)20(25)14-7-9-15(10-8-14)23(26)27/h3-10,13H,11-12H2,1-2H3/b16-13-.
What are the key properties of (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one?
(2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one has a molecular weight of 365.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(dimethylaminomethylidene)-1-(4-nitrobenzoyl)-3,4-dihydro-1-benzazepin-5-one is sourced from PubChem (CID 67702535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).