2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine

C15H14BrN5O3 — CID 16728617

IUPAC2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(Br)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrN5O3/c16-12-5-6-14(11(7-12)8-19-20-15(17)18)24-9-10-3-1-2-4-13(10)21(22)23/h1-8H,9H2,(H4,17,18,20)/b19-8+
InChIKeyRMRUHZFGFPGUGH-UFWORHAWSA-N
MW392.21 g/mol
LogP2.54
Rot. Bonds6

About 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine

2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine (PubChem CID 16728617) has the molecular formula C15H14BrN5O3 and a molecular weight of 392.21 g/mol. Its IUPAC name is 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine
PubChem CID16728617
Molecular FormulaC15H14BrN5O3
Molecular Weight392.21 g/mol
Exact Mass391.03
IUPAC Name2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(Br)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrN5O3/c16-12-5-6-14(11(7-12)8-19-20-15(17)18)24-9-10-3-1-2-4-13(10)21(22)23/h1-8H,9H2,(H4,17,18,20)/b19-8+
InChIKeyRMRUHZFGFPGUGH-UFWORHAWSA-N
XLogP2.54
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine (CID 16728617) is 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine is NC(N)=N/N=C/c1cc(Br)ccc1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine?
The InChIKey is RMRUHZFGFPGUGH-UFWORHAWSA-N. The full InChI is InChI=1S/C15H14BrN5O3/c16-12-5-6-14(11(7-12)8-19-20-15(17)18)24-9-10-3-1-2-4-13(10)21(22)23/h1-8H,9H2,(H4,17,18,20)/b19-8+.
What are the key properties of 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine?
2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine has a molecular weight of 392.21 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 16728617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).