(4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile

C19H15BrN2O3 — CID 135060200

IUPAC(4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile
SMILESCC(=O)/C(=C/c1cccc(Br)c1)CC(C#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15BrN2O3/c1-13(23)15(9-14-5-4-6-17(20)10-14)11-16(12-21)18-7-2-3-8-19(18)22(24)25/h2-10,16H,11H2,1H3/b15-9+
InChIKeyGNVDYQGRTNJFAM-OQLLNIDSSA-N
MW399.24 g/mol
LogP5.03
Rot. Bonds6

About (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile

(4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile (PubChem CID 135060200) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile.

Molecular Properties

Compound Name(4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile
PubChem CID135060200
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name(4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile
SMILESCC(=O)/C(=C/c1cccc(Br)c1)CC(C#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15BrN2O3/c1-13(23)15(9-14-5-4-6-17(20)10-14)11-16(12-21)18-7-2-3-8-19(18)22(24)25/h2-10,16H,11H2,1H3/b15-9+
InChIKeyGNVDYQGRTNJFAM-OQLLNIDSSA-N
XLogP5.03
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.24
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile?
The IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile (CID 135060200) is (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile.
What is the SMILES notation for (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile?
The canonical SMILES for (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile is CC(=O)/C(=C/c1cccc(Br)c1)CC(C#N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile?
The InChIKey is GNVDYQGRTNJFAM-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-13(23)15(9-14-5-4-6-17(20)10-14)11-16(12-21)18-7-2-3-8-19(18)22(24)25/h2-10,16H,11H2,1H3/b15-9+.
What are the key properties of (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile?
(4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile has a molecular weight of 399.24 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile is sourced from PubChem (CID 135060200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).