2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine

C8H12BrN — CID 168950582

IUPAC2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine
SMILESC=C(Br)/C=N/C(=C)C(C)C
InChIInChI=1S/C8H12BrN/c1-6(2)8(4)10-5-7(3)9/h5-6H,3-4H2,1-2H3/b10-5+
InChIKeySJAXDHTYLWYZKE-BJMVGYQFSA-N
MW202.09 g/mol
LogP3.14
Rot. Bonds3

About 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine

2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine (PubChem CID 168950582) has the molecular formula C8H12BrN and a molecular weight of 202.09 g/mol. Its IUPAC name is 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine
PubChem CID168950582
Molecular FormulaC8H12BrN
Molecular Weight202.09 g/mol
Exact Mass201.02
IUPAC Name2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine
SMILESC=C(Br)/C=N/C(=C)C(C)C
InChIInChI=1S/C8H12BrN/c1-6(2)8(4)10-5-7(3)9/h5-6H,3-4H2,1-2H3/b10-5+
InChIKeySJAXDHTYLWYZKE-BJMVGYQFSA-N
XLogP3.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.09
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine?
The IUPAC name of 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine (CID 168950582) is 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine.
What is the SMILES notation for 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine?
The canonical SMILES for 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine is C=C(Br)/C=N/C(=C)C(C)C.
What is the InChIKey of 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine?
The InChIKey is SJAXDHTYLWYZKE-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H12BrN/c1-6(2)8(4)10-5-7(3)9/h5-6H,3-4H2,1-2H3/b10-5+.
What are the key properties of 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine?
2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine has a molecular weight of 202.09 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylbut-1-en-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 168950582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).