(Z)-N-(1-bromoethenyl)but-2-en-1-imine

C6H8BrN — CID 173391942

IUPAC(Z)-N-(1-bromoethenyl)but-2-en-1-imine
SMILESC=C(Br)N=C/C=C\C
InChIInChI=1S/C6H8BrN/c1-3-4-5-8-6(2)7/h3-5H,2H2,1H3/b4-3-,8-5?
InChIKeyNOVBEWVMTSXQFY-CNKSLCODSA-N
MW174.04 g/mol
LogP2.50
Rot. Bonds2

About (Z)-N-(1-bromoethenyl)but-2-en-1-imine

(Z)-N-(1-bromoethenyl)but-2-en-1-imine (PubChem CID 173391942) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is (Z)-N-(1-bromoethenyl)but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-(1-bromoethenyl)but-2-en-1-imine
PubChem CID173391942
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name(Z)-N-(1-bromoethenyl)but-2-en-1-imine
SMILESC=C(Br)N=C/C=C\C
InChIInChI=1S/C6H8BrN/c1-3-4-5-8-6(2)7/h3-5H,2H2,1H3/b4-3-,8-5?
InChIKeyNOVBEWVMTSXQFY-CNKSLCODSA-N
XLogP2.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.04
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1-bromoethenyl)but-2-en-1-imine?
The IUPAC name of (Z)-N-(1-bromoethenyl)but-2-en-1-imine (CID 173391942) is (Z)-N-(1-bromoethenyl)but-2-en-1-imine.
What is the SMILES notation for (Z)-N-(1-bromoethenyl)but-2-en-1-imine?
The canonical SMILES for (Z)-N-(1-bromoethenyl)but-2-en-1-imine is C=C(Br)N=C/C=C\C.
What is the InChIKey of (Z)-N-(1-bromoethenyl)but-2-en-1-imine?
The InChIKey is NOVBEWVMTSXQFY-CNKSLCODSA-N. The full InChI is InChI=1S/C6H8BrN/c1-3-4-5-8-6(2)7/h3-5H,2H2,1H3/b4-3-,8-5?.
What are the key properties of (Z)-N-(1-bromoethenyl)but-2-en-1-imine?
(Z)-N-(1-bromoethenyl)but-2-en-1-imine has a molecular weight of 174.04 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1-bromoethenyl)but-2-en-1-imine is sourced from PubChem (CID 173391942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).