5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide

C22H15BrN4O5 — CID 6872759

IUPAC5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C22H15BrN4O5/c1-31-21-8-4-16(23)11-19(21)22(28)26-25-13-14-2-6-18(7-3-14)32-20-9-5-17(27(29)30)10-15(20)12-24/h2-11,13H,1H3,(H,26,28)/b25-13+
InChIKeyKNSHBIYHEADHHC-DHRITJCHSA-N
MW495.29 g/mol
LogP4.79
Rot. Bonds7

About 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide

5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide (PubChem CID 6872759) has the molecular formula C22H15BrN4O5 and a molecular weight of 495.29 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide
PubChem CID6872759
Molecular FormulaC22H15BrN4O5
Molecular Weight495.29 g/mol
Exact Mass494.02
IUPAC Name5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C22H15BrN4O5/c1-31-21-8-4-16(23)11-19(21)22(28)26-25-13-14-2-6-18(7-3-14)32-20-9-5-17(27(29)30)10-15(20)12-24/h2-11,13H,1H3,(H,26,28)/b25-13+
InChIKeyKNSHBIYHEADHHC-DHRITJCHSA-N
XLogP4.79
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide (CID 6872759) is 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide?
The InChIKey is KNSHBIYHEADHHC-DHRITJCHSA-N. The full InChI is InChI=1S/C22H15BrN4O5/c1-31-21-8-4-16(23)11-19(21)22(28)26-25-13-14-2-6-18(7-3-14)32-20-9-5-17(27(29)30)10-15(20)12-24/h2-11,13H,1H3,(H,26,28)/b25-13+.
What are the key properties of 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide?
5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide has a molecular weight of 495.29 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-methoxybenzamide is sourced from PubChem (CID 6872759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).