2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride

C8H10BrClN4 — CID 56642875

IUPAC2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C8H9BrN4.ClH/c9-7-3-1-6(2-4-7)5-12-13-8(10)11;/h1-5H,(H4,10,11,13);1H/b12-5+;
InChIKeyXNKKJANWQCOMRW-NKPNRJPBSA-N
MW277.55 g/mol
LogP1.48
Rot. Bonds2

About 2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride

2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 56642875) has the molecular formula C8H10BrClN4 and a molecular weight of 277.55 g/mol. Its IUPAC name is 2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride
PubChem CID56642875
Molecular FormulaC8H10BrClN4
Molecular Weight277.55 g/mol
Exact Mass275.98
IUPAC Name2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C8H9BrN4.ClH/c9-7-3-1-6(2-4-7)5-12-13-8(10)11;/h1-5H,(H4,10,11,13);1H/b12-5+;
InChIKeyXNKKJANWQCOMRW-NKPNRJPBSA-N
XLogP1.48
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride (CID 56642875) is 2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride is Cl.NC(N)=N/N=C/c1ccc(Br)cc1.
What is the InChIKey of 2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is XNKKJANWQCOMRW-NKPNRJPBSA-N. The full InChI is InChI=1S/C8H9BrN4.ClH/c9-7-3-1-6(2-4-7)5-12-13-8(10)11;/h1-5H,(H4,10,11,13);1H/b12-5+;.
What are the key properties of 2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride?
2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 277.55 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-bromophenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 56642875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).