(1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine

C9H12BrN — CID 89168233

IUPAC(1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine
SMILESC=CC(/C=C\C)=C/C(Br)=C/N
InChIInChI=1S/C9H12BrN/c1-3-5-8(4-2)6-9(10)7-11/h3-7H,2,11H2,1H3/b5-3-,8-6-,9-7-
InChIKeyXVAJOVBQAWJFLC-MNDZSGJESA-N
MW214.11 g/mol
LogP2.87
Rot. Bonds3

About (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine

(1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine (PubChem CID 89168233) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine
PubChem CID89168233
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name(1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine
SMILESC=CC(/C=C\C)=C/C(Br)=C/N
InChIInChI=1S/C9H12BrN/c1-3-5-8(4-2)6-9(10)7-11/h3-7H,2,11H2,1H3/b5-3-,8-6-,9-7-
InChIKeyXVAJOVBQAWJFLC-MNDZSGJESA-N
XLogP2.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 87413910
CID 87413910
CID 88056100
CID 88056100
CID 88063211
CID 88063211
CID 88215658
CID 88215658
CID 88217820
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CID 88272420
CID 88272420
CID 88274864
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CID 88283996
CID 88283996

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine (CID 89168233) is (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine is C=CC(/C=C\C)=C/C(Br)=C/N.
What is the InChIKey of (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine?
The InChIKey is XVAJOVBQAWJFLC-MNDZSGJESA-N. The full InChI is InChI=1S/C9H12BrN/c1-3-5-8(4-2)6-9(10)7-11/h3-7H,2,11H2,1H3/b5-3-,8-6-,9-7-.
What are the key properties of (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine?
(1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine has a molecular weight of 214.11 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,5Z)-2-bromo-4-ethenylhepta-1,3,5-trien-1-amine is sourced from PubChem (CID 89168233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).