1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine

C11H12Cl3N5 — CID 54274039

IUPAC1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine
SMILESNC(=N/C(N)=N/C1CC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3N5/c12-5-3-7(13)9(8(14)4-5)18-11(16)19-10(15)17-6-1-2-6/h3-4,6H,1-2H2,(H5,15,16,17,18,19)
InChIKeyRMDPFMUDAWDLOO-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.85
Rot. Bonds2

About 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine

1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine (PubChem CID 54274039) has the molecular formula C11H12Cl3N5 and a molecular weight of 320.61 g/mol. Its IUPAC name is 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine.

Molecular Properties

Compound Name1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine
PubChem CID54274039
Molecular FormulaC11H12Cl3N5
Molecular Weight320.61 g/mol
Exact Mass319.02
IUPAC Name1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine
SMILESNC(=N/C(N)=N/C1CC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3N5/c12-5-3-7(13)9(8(14)4-5)18-11(16)19-10(15)17-6-1-2-6/h3-4,6H,1-2H2,(H5,15,16,17,18,19)
InChIKeyRMDPFMUDAWDLOO-UHFFFAOYSA-N
XLogP2.85
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 52.85
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 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine?
The IUPAC name of 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine (CID 54274039) is 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine.
What is the SMILES notation for 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine?
The canonical SMILES for 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine is NC(=N/C(N)=N/C1CC1)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine?
The InChIKey is RMDPFMUDAWDLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3N5/c12-5-3-7(13)9(8(14)4-5)18-11(16)19-10(15)17-6-1-2-6/h3-4,6H,1-2H2,(H5,15,16,17,18,19).
What are the key properties of 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine?
1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine has a molecular weight of 320.61 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2,4,6-trichloroanilino)methylidene]-2-cyclopropylguanidine is sourced from PubChem (CID 54274039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).