2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine

C9H11BrIN5 — CID 168603883

IUPAC2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCc1c(Br)ccc(/N=C(\N)N=C(N)N)c1I
InChIInChI=1S/C9H11BrIN5/c1-4-5(10)2-3-6(7(4)11)15-9(14)16-8(12)13/h2-3H,1H3,(H6,12,13,14,15,16)
InChIKeyJVQWZUGWGSDHBT-UHFFFAOYSA-N
MW396.03 g/mol
LogP1.58
Rot. Bonds1

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

2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168603883) has the molecular formula C9H11BrIN5 and a molecular weight of 396.03 g/mol. Its IUPAC name is 2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine
PubChem CID168603883
Molecular FormulaC9H11BrIN5
Molecular Weight396.03 g/mol
Exact Mass394.92
IUPAC Name2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCc1c(Br)ccc(/N=C(\N)N=C(N)N)c1I
InChIInChI=1S/C9H11BrIN5/c1-4-5(10)2-3-6(7(4)11)15-9(14)16-8(12)13/h2-3H,1H3,(H6,12,13,14,15,16)
InChIKeyJVQWZUGWGSDHBT-UHFFFAOYSA-N
XLogP1.58
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.03
LogP ≤ 51.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine (CID 168603883) is 2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine is Cc1c(Br)ccc(/N=C(\N)N=C(N)N)c1I.
What is the InChIKey of 2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is JVQWZUGWGSDHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrIN5/c1-4-5(10)2-3-6(7(4)11)15-9(14)16-8(12)13/h2-3H,1H3,(H6,12,13,14,15,16).
What are the key properties of 2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine?
2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 396.03 g/mol, XLogP of 1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168603883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).