2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride

C9H13BrClN5 — CID 2730272

IUPAC2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCc1cc(/N=C(\N)N=C(N)N)ccc1Br.Cl
InChIInChI=1S/C9H12BrN5.ClH/c1-5-4-6(2-3-7(5)10)14-9(13)15-8(11)12;/h2-4H,1H3,(H6,11,12,13,14,15);1H
InChIKeyRGQYNYLMAHDNBQ-UHFFFAOYSA-N
MW306.60 g/mol
LogP1.40
Rot. Bonds1

About 2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride

2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 2730272) has the molecular formula C9H13BrClN5 and a molecular weight of 306.60 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride
PubChem CID2730272
Molecular FormulaC9H13BrClN5
Molecular Weight306.60 g/mol
Exact Mass305.00
IUPAC Name2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCc1cc(/N=C(\N)N=C(N)N)ccc1Br.Cl
InChIInChI=1S/C9H12BrN5.ClH/c1-5-4-6(2-3-7(5)10)14-9(13)15-8(11)12;/h2-4H,1H3,(H6,11,12,13,14,15);1H
InChIKeyRGQYNYLMAHDNBQ-UHFFFAOYSA-N
XLogP1.40
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.60
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride (CID 2730272) is 2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride is Cc1cc(/N=C(\N)N=C(N)N)ccc1Br.Cl.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is RGQYNYLMAHDNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5.ClH/c1-5-4-6(2-3-7(5)10)14-9(13)15-8(11)12;/h2-4H,1H3,(H6,11,12,13,14,15);1H.
What are the key properties of 2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride?
2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 306.60 g/mol, XLogP of 1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 2730272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).