(2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine

C12H12BrN — CID 131981966

IUPAC(2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine
SMILES[H]/N=C(/C=C(/C)C(=C)Br)c1ccccc1
InChIInChI=1S/C12H12BrN/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-8,14H,2H2,1H3/b9-8-,14-12-
InChIKeyWNIGFQHOQLTRFQ-LGUIDZQLSA-N
MW250.14 g/mol
LogP3.91
Rot. Bonds3

About (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine

(2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine (PubChem CID 131981966) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine
PubChem CID131981966
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name(2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine
SMILES[H]/N=C(/C=C(/C)C(=C)Br)c1ccccc1
InChIInChI=1S/C12H12BrN/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-8,14H,2H2,1H3/b9-8-,14-12-
InChIKeyWNIGFQHOQLTRFQ-LGUIDZQLSA-N
XLogP3.91
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine?
The IUPAC name of (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine (CID 131981966) is (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine is [H]/N=C(/C=C(/C)C(=C)Br)c1ccccc1.
What is the InChIKey of (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine?
The InChIKey is WNIGFQHOQLTRFQ-LGUIDZQLSA-N. The full InChI is InChI=1S/C12H12BrN/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-8,14H,2H2,1H3/b9-8-,14-12-.
What are the key properties of (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine?
(2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine has a molecular weight of 250.14 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine is sourced from PubChem (CID 131981966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).