2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine

C11H14BrN5O — CID 168605534

IUPAC2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCC(=O)c1cc(Br)c(C)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C11H14BrN5O/c1-5-3-9(16-11(15)17-10(13)14)7(6(2)18)4-8(5)12/h3-4H,1-2H3,(H6,13,14,15,16,17)
InChIKeyVBTPCZAFSLPOMD-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.18
Rot. Bonds2

About 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine

2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168605534) has the molecular formula C11H14BrN5O and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine
PubChem CID168605534
Molecular FormulaC11H14BrN5O
Molecular Weight312.17 g/mol
Exact Mass311.04
IUPAC Name2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCC(=O)c1cc(Br)c(C)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C11H14BrN5O/c1-5-3-9(16-11(15)17-10(13)14)7(6(2)18)4-8(5)12/h3-4H,1-2H3,(H6,13,14,15,16,17)
InChIKeyVBTPCZAFSLPOMD-UHFFFAOYSA-N
XLogP1.18
TPSA119.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine (CID 168605534) is 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine is CC(=O)c1cc(Br)c(C)cc1/N=C(\N)N=C(N)N.
What is the InChIKey of 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is VBTPCZAFSLPOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O/c1-5-3-9(16-11(15)17-10(13)14)7(6(2)18)4-8(5)12/h3-4H,1-2H3,(H6,13,14,15,16,17).
What are the key properties of 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine?
2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 312.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).