3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine

C9H12BrN3 — CID 147637662

IUPAC3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine
SMILES[H]/N=C/C1=CCC(N)=CC(Br)=C1NC
InChIInChI=1S/C9H12BrN3/c1-13-9-6(5-11)2-3-7(12)4-8(9)10/h2,4-5,11,13H,3,12H2,1H3/b11-5+
InChIKeyGGZAIBZOJVQJHA-VZUCSPMQSA-N
MW242.12 g/mol
LogP1.63
Rot. Bonds2

About 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine

3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine (PubChem CID 147637662) has the molecular formula C9H12BrN3 and a molecular weight of 242.12 g/mol. Its IUPAC name is 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine
PubChem CID147637662
Molecular FormulaC9H12BrN3
Molecular Weight242.12 g/mol
Exact Mass241.02
IUPAC Name3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine
SMILES[H]/N=C/C1=CCC(N)=CC(Br)=C1NC
InChIInChI=1S/C9H12BrN3/c1-13-9-6(5-11)2-3-7(12)4-8(9)10/h2,4-5,11,13H,3,12H2,1H3/b11-5+
InChIKeyGGZAIBZOJVQJHA-VZUCSPMQSA-N
XLogP1.63
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine?
The IUPAC name of 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine (CID 147637662) is 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine.
What is the SMILES notation for 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine?
The canonical SMILES for 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine is [H]/N=C/C1=CCC(N)=CC(Br)=C1NC.
What is the InChIKey of 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine?
The InChIKey is GGZAIBZOJVQJHA-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H12BrN3/c1-13-9-6(5-11)2-3-7(12)4-8(9)10/h2,4-5,11,13H,3,12H2,1H3/b11-5+.
What are the key properties of 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine?
3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine has a molecular weight of 242.12 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methanimidoyl-4-N-methylcyclohepta-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 147637662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).