N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine

C12H14BrN — CID 144768201

IUPACN-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C)C(=C)/C=C\C(=C)Br
InChIInChI=1S/C12H14BrN/c1-5-8-14-9-11(3)10(2)6-7-12(4)13/h5-9H,1-2,4H2,3H3/b7-6-,11-9+,14-8+
InChIKeyXMCFQPPFUCYPNP-PVRZDCSNSA-N
MW252.15 g/mol
LogP4.17
Rot. Bonds5

About N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine

N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine (PubChem CID 144768201) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine
PubChem CID144768201
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC NameN-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C)C(=C)/C=C\C(=C)Br
InChIInChI=1S/C12H14BrN/c1-5-8-14-9-11(3)10(2)6-7-12(4)13/h5-9H,1-2,4H2,3H3/b7-6-,11-9+,14-8+
InChIKeyXMCFQPPFUCYPNP-PVRZDCSNSA-N
XLogP4.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 54.17
H-Bond Donors ≤ 50
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 N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine?
The IUPAC name of N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine (CID 144768201) is N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine.
What is the SMILES notation for N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine?
The canonical SMILES for N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine is C=C/C=N/C=C(\C)C(=C)/C=C\C(=C)Br.
What is the InChIKey of N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine?
The InChIKey is XMCFQPPFUCYPNP-PVRZDCSNSA-N. The full InChI is InChI=1S/C12H14BrN/c1-5-8-14-9-11(3)10(2)6-7-12(4)13/h5-9H,1-2,4H2,3H3/b7-6-,11-9+,14-8+.
What are the key properties of N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine?
N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine has a molecular weight of 252.15 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine is sourced from PubChem (CID 144768201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).