N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine

C11H14BrN — CID 123788081

IUPACN-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine
SMILESC=C/C=N/C(=C)C(C)=CC(Br)=CC
InChIInChI=1S/C11H14BrN/c1-5-7-13-10(4)9(3)8-11(12)6-2/h5-8H,1,4H2,2-3H3/b9-8?,11-6?,13-7+
InChIKeyPMEDGYHZLDOQAA-CKKHMMIWSA-N
MW240.14 g/mol
LogP4.00
Rot. Bonds4

About N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine

N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine (PubChem CID 123788081) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine
PubChem CID123788081
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC NameN-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine
SMILESC=C/C=N/C(=C)C(C)=CC(Br)=CC
InChIInChI=1S/C11H14BrN/c1-5-7-13-10(4)9(3)8-11(12)6-2/h5-8H,1,4H2,2-3H3/b9-8?,11-6?,13-7+
InChIKeyPMEDGYHZLDOQAA-CKKHMMIWSA-N
XLogP4.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 54.00
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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Related Compounds

(3Z,5E)-5-bromo-3-methylhepta-1,3,5-triene
CID 143591783
(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane
CID 144637545
butane;N-prop-1-en-2-ylprop-2-en-1-imine
CID 144787234
(Z)-2-(prop-2-enylideneamino)but-2-en-1-amine
CID 142031575
(Z)-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-2-methylbut-2-en-1-imine
CID 166829969
ethane;N'-ethenyl-N-prop-2-enylideneethanimidamide
CID 144981959
N-pent-1-en-2-ylprop-2-en-1-imine
CID 142986997
N-amino-N-methyl-N'-[(3E,5Z)-3-methylocta-1,3,5,7-tetraen-2-yl]methanimidamide
CID 143086572
(3Z,5E)-5-bromo-2-fluorohepta-1,3,5-triene
CID 164594672
buta-1,3-diene;bis(2-methylprop-1-ene)
CID 157325462
N-(2-fluoro-4-methylpent-2-en-3-yl)prop-2-en-1-imine
CID 91152307
(2Z,4Z)-4-bromo-N-ethyl-2-methylhexa-2,4-dien-1-imine
CID 166661835

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine?
The IUPAC name of N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine (CID 123788081) is N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine.
What is the SMILES notation for N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine?
The canonical SMILES for N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine is C=C/C=N/C(=C)C(C)=CC(Br)=CC.
What is the InChIKey of N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine?
The InChIKey is PMEDGYHZLDOQAA-CKKHMMIWSA-N. The full InChI is InChI=1S/C11H14BrN/c1-5-7-13-10(4)9(3)8-11(12)6-2/h5-8H,1,4H2,2-3H3/b9-8?,11-6?,13-7+.
What are the key properties of N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine?
N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine has a molecular weight of 240.14 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-methylhepta-1,3,5-trien-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 123788081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).