(1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol

C6H8BrNO — CID 167297779

IUPAC(1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol
SMILESC=C(Br)/C=C\C(O)=C/N
InChIInChI=1S/C6H8BrNO/c1-5(7)2-3-6(9)4-8/h2-4,9H,1,8H2/b3-2-,6-4+
InChIKeyLVASTDRCIRRPBQ-MGLVMYNNSA-N
MW190.04 g/mol
LogP1.81
Rot. Bonds2

About (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol

(1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol (PubChem CID 167297779) has the molecular formula C6H8BrNO and a molecular weight of 190.04 g/mol. Its IUPAC name is (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol
PubChem CID167297779
Molecular FormulaC6H8BrNO
Molecular Weight190.04 g/mol
Exact Mass188.98
IUPAC Name(1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol
SMILESC=C(Br)/C=C\C(O)=C/N
InChIInChI=1S/C6H8BrNO/c1-5(7)2-3-6(9)4-8/h2-4,9H,1,8H2/b3-2-,6-4+
InChIKeyLVASTDRCIRRPBQ-MGLVMYNNSA-N
XLogP1.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.04
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol?
The IUPAC name of (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol (CID 167297779) is (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol.
What is the SMILES notation for (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol?
The canonical SMILES for (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol is C=C(Br)/C=C\C(O)=C/N.
What is the InChIKey of (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol?
The InChIKey is LVASTDRCIRRPBQ-MGLVMYNNSA-N. The full InChI is InChI=1S/C6H8BrNO/c1-5(7)2-3-6(9)4-8/h2-4,9H,1,8H2/b3-2-,6-4+.
What are the key properties of (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol?
(1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol has a molecular weight of 190.04 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-amino-5-bromohexa-1,3,5-trien-2-ol is sourced from PubChem (CID 167297779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).