2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine

C11H15BrN6 — CID 168604894

IUPAC2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(Br)cccc1NC1CC1
InChIInChI=1S/C11H15BrN6/c12-7-2-1-3-8(16-6-4-5-6)9(7)17-11(15)18-10(13)14/h1-3,6,16H,4-5H2,(H6,13,14,15,17,18)
InChIKeyRMRSEVUPWGHZKS-UHFFFAOYSA-N
MW311.19 g/mol
LogP1.24
Rot. Bonds3

About 2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine

2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168604894) has the molecular formula C11H15BrN6 and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168604894
Molecular FormulaC11H15BrN6
Molecular Weight311.19 g/mol
Exact Mass310.05
IUPAC Name2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(Br)cccc1NC1CC1
InChIInChI=1S/C11H15BrN6/c12-7-2-1-3-8(16-6-4-5-6)9(7)17-11(15)18-10(13)14/h1-3,6,16H,4-5H2,(H6,13,14,15,17,18)
InChIKeyRMRSEVUPWGHZKS-UHFFFAOYSA-N
XLogP1.24
TPSA114.81 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine (CID 168604894) is 2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N\c1c(Br)cccc1NC1CC1.
What is the InChIKey of 2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is RMRSEVUPWGHZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN6/c12-7-2-1-3-8(16-6-4-5-6)9(7)17-11(15)18-10(13)14/h1-3,6,16H,4-5H2,(H6,13,14,15,17,18).
What are the key properties of 2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine?
2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 311.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(cyclopropylamino)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).