(Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine

C6H9BrN2 — CID 142870497

IUPAC(Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine
SMILESC=N/C(C)=C(Br)/C=N/C
InChIInChI=1S/C6H9BrN2/c1-5(9-3)6(7)4-8-2/h4H,3H2,1-2H3/b6-5-,8-4+
InChIKeyWHTUPEVYZYRGKN-QNMAEOQASA-N
MW189.06 g/mol
LogP2.01
Rot. Bonds2

About (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine

(Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine (PubChem CID 142870497) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine.

Molecular Properties

Compound Name(Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine
PubChem CID142870497
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name(Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine
SMILESC=N/C(C)=C(Br)/C=N/C
InChIInChI=1S/C6H9BrN2/c1-5(9-3)6(7)4-8-2/h4H,3H2,1-2H3/b6-5-,8-4+
InChIKeyWHTUPEVYZYRGKN-QNMAEOQASA-N
XLogP2.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine?
The IUPAC name of (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine (CID 142870497) is (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine.
What is the SMILES notation for (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine?
The canonical SMILES for (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine is C=N/C(C)=C(Br)/C=N/C.
What is the InChIKey of (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine?
The InChIKey is WHTUPEVYZYRGKN-QNMAEOQASA-N. The full InChI is InChI=1S/C6H9BrN2/c1-5(9-3)6(7)4-8-2/h4H,3H2,1-2H3/b6-5-,8-4+.
What are the key properties of (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine?
(Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine has a molecular weight of 189.06 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-1-N-methyl-3-N-methylidenebut-2-ene-1,3-diimine is sourced from PubChem (CID 142870497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).