N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide

C21H14N4O4 — CID 6872796

IUPACN-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H14N4O4/c22-13-17-12-18(25(27)28)8-11-20(17)29-19-9-6-15(7-10-19)14-23-24-21(26)16-4-2-1-3-5-16/h1-12,14H,(H,24,26)/b23-14+
InChIKeyUVYJVGIZNWXXAY-OEAKJJBVSA-N
MW386.37 g/mol
LogP4.02
Rot. Bonds6

About N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide

N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide (PubChem CID 6872796) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
PubChem CID6872796
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC NameN-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H14N4O4/c22-13-17-12-18(25(27)28)8-11-20(17)29-19-9-6-15(7-10-19)14-23-24-21(26)16-4-2-1-3-5-16/h1-12,14H,(H,24,26)/b23-14+
InChIKeyUVYJVGIZNWXXAY-OEAKJJBVSA-N
XLogP4.02
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide (CID 6872796) is N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=N/NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The InChIKey is UVYJVGIZNWXXAY-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H14N4O4/c22-13-17-12-18(25(27)28)8-11-20(17)29-19-9-6-15(7-10-19)14-23-24-21(26)16-4-2-1-3-5-16/h1-12,14H,(H,24,26)/b23-14+.
What are the key properties of N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide has a molecular weight of 386.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 6872796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).