1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine

C11H13BrNP — CID 143373107

IUPAC1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine
SMILESC=CCC/N=C/c1cc(P)ccc1Br
InChIInChI=1S/C11H13BrNP/c1-2-3-6-13-8-9-7-10(14)4-5-11(9)12/h2,4-5,7-8H,1,3,6,14H2/b13-8+
InChIKeyNGOVJMYMAZADGV-MDWZMJQESA-N
MW270.11 g/mol
LogP2.94
Rot. Bonds4

About 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine

1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine (PubChem CID 143373107) has the molecular formula C11H13BrNP and a molecular weight of 270.11 g/mol. Its IUPAC name is 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine.

Molecular Properties

Compound Name1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine
PubChem CID143373107
Molecular FormulaC11H13BrNP
Molecular Weight270.11 g/mol
Exact Mass269.00
IUPAC Name1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine
SMILESC=CCC/N=C/c1cc(P)ccc1Br
InChIInChI=1S/C11H13BrNP/c1-2-3-6-13-8-9-7-10(14)4-5-11(9)12/h2,4-5,7-8H,1,3,6,14H2/b13-8+
InChIKeyNGOVJMYMAZADGV-MDWZMJQESA-N
XLogP2.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine?
The IUPAC name of 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine (CID 143373107) is 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine.
What is the SMILES notation for 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine?
The canonical SMILES for 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine is C=CCC/N=C/c1cc(P)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine?
The InChIKey is NGOVJMYMAZADGV-MDWZMJQESA-N. The full InChI is InChI=1S/C11H13BrNP/c1-2-3-6-13-8-9-7-10(14)4-5-11(9)12/h2,4-5,7-8H,1,3,6,14H2/b13-8+.
What are the key properties of 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine?
1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine has a molecular weight of 270.11 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-phosphanylphenyl)-N-but-3-enylmethanimine is sourced from PubChem (CID 143373107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).