(1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine

C6H7BrClN — CID 87945916

IUPAC(1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine
SMILESC=C(Cl)/C=C(Br)\C=C/N
InChIInChI=1S/C6H7BrClN/c1-5(8)4-6(7)2-3-9/h2-4H,1,9H2/b3-2-,6-4+
InChIKeyNCXNZBWHDICLBI-MGLVMYNNSA-N
MW208.49 g/mol
LogP2.49
Rot. Bonds2

About (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine

(1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine (PubChem CID 87945916) has the molecular formula C6H7BrClN and a molecular weight of 208.49 g/mol. Its IUPAC name is (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine
PubChem CID87945916
Molecular FormulaC6H7BrClN
Molecular Weight208.49 g/mol
Exact Mass206.95
IUPAC Name(1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine
SMILESC=C(Cl)/C=C(Br)\C=C/N
InChIInChI=1S/C6H7BrClN/c1-5(8)4-6(7)2-3-9/h2-4H,1,9H2/b3-2-,6-4+
InChIKeyNCXNZBWHDICLBI-MGLVMYNNSA-N
XLogP2.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine (CID 87945916) is (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine is C=C(Cl)/C=C(Br)\C=C/N.
What is the InChIKey of (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine?
The InChIKey is NCXNZBWHDICLBI-MGLVMYNNSA-N. The full InChI is InChI=1S/C6H7BrClN/c1-5(8)4-6(7)2-3-9/h2-4H,1,9H2/b3-2-,6-4+.
What are the key properties of (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine?
(1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine has a molecular weight of 208.49 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine is sourced from PubChem (CID 87945916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).