2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine

C9H12ClN5 — CID 2730269

IUPAC2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCc1ccc(/N=C(\N)N=C(N)N)cc1Cl
InChIInChI=1S/C9H12ClN5/c1-5-2-3-6(4-7(5)10)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)
InChIKeyLIIRNJNGOKYCIP-UHFFFAOYSA-N
MW225.68 g/mol
LogP0.87
Rot. Bonds1

About 2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine

2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 2730269) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine
PubChem CID2730269
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC Name2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCc1ccc(/N=C(\N)N=C(N)N)cc1Cl
InChIInChI=1S/C9H12ClN5/c1-5-2-3-6(4-7(5)10)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)
InChIKeyLIIRNJNGOKYCIP-UHFFFAOYSA-N
XLogP0.87
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 50.87
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-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine (CID 2730269) is 2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine is Cc1ccc(/N=C(\N)N=C(N)N)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is LIIRNJNGOKYCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c1-5-2-3-6(4-7(5)10)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15).
What are the key properties of 2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine?
2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 225.68 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 2730269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).