(2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide

C6H9BrN2 — CID 167508704

IUPAC(2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide
SMILESC=C/C(N)=C\C(Br)=N\C
InChIInChI=1S/C6H9BrN2/c1-3-5(8)4-6(7)9-2/h3-4H,1,8H2,2H3/b5-4+,9-6-
InChIKeyRVIJEJWDLUZXFB-WEHQGULRSA-N
MW189.06 g/mol
LogP1.44
Rot. Bonds2

About (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide

(2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide (PubChem CID 167508704) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide.

Molecular Properties

Compound Name(2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide
PubChem CID167508704
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name(2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide
SMILESC=C/C(N)=C\C(Br)=N\C
InChIInChI=1S/C6H9BrN2/c1-3-5(8)4-6(7)9-2/h3-4H,1,8H2,2H3/b5-4+,9-6-
InChIKeyRVIJEJWDLUZXFB-WEHQGULRSA-N
XLogP1.44
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide?
The IUPAC name of (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide (CID 167508704) is (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide.
What is the SMILES notation for (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide?
The canonical SMILES for (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide is C=C/C(N)=C\C(Br)=N\C.
What is the InChIKey of (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide?
The InChIKey is RVIJEJWDLUZXFB-WEHQGULRSA-N. The full InChI is InChI=1S/C6H9BrN2/c1-3-5(8)4-6(7)9-2/h3-4H,1,8H2,2H3/b5-4+,9-6-.
What are the key properties of (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide?
(2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide has a molecular weight of 189.06 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-amino-N-methylpenta-2,4-dienimidoyl bromide is sourced from PubChem (CID 167508704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).