1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine

C9H11Cl2N5O — CID 168605867

IUPAC1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine
SMILESCc1c(Cl)cc(/N=C(\N)N=C(N)N)c(O)c1Cl
InChIInChI=1S/C9H11Cl2N5O/c1-3-4(10)2-5(7(17)6(3)11)15-9(14)16-8(12)13/h2,17H,1H3,(H6,12,13,14,15,16)
InChIKeyUWVSJBQFJBHNMH-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.23
Rot. Bonds1

About 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine

1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine (PubChem CID 168605867) has the molecular formula C9H11Cl2N5O and a molecular weight of 276.13 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine
PubChem CID168605867
Molecular FormulaC9H11Cl2N5O
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine
SMILESCc1c(Cl)cc(/N=C(\N)N=C(N)N)c(O)c1Cl
InChIInChI=1S/C9H11Cl2N5O/c1-3-4(10)2-5(7(17)6(3)11)15-9(14)16-8(12)13/h2,17H,1H3,(H6,12,13,14,15,16)
InChIKeyUWVSJBQFJBHNMH-UHFFFAOYSA-N
XLogP1.23
TPSA123.01 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine (CID 168605867) is 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine is Cc1c(Cl)cc(/N=C(\N)N=C(N)N)c(O)c1Cl.
What is the InChIKey of 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine?
The InChIKey is UWVSJBQFJBHNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N5O/c1-3-4(10)2-5(7(17)6(3)11)15-9(14)16-8(12)13/h2,17H,1H3,(H6,12,13,14,15,16).
What are the key properties of 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine?
1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine has a molecular weight of 276.13 g/mol, XLogP of 1.23, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine is sourced from PubChem (CID 168605867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).