(3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol

C6H7BrClNO — CID 89180508

IUPAC(3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C(Br)=C(/N)Cl
InChIInChI=1S/C6H7BrClNO/c1-2-4(10)3-5(7)6(8)9/h2-3,10H,1,9H2/b4-3+,6-5+
InChIKeyCXWCQVAVRKUWTR-VNKDHWASSA-N
MW224.48 g/mol
LogP2.38
Rot. Bonds2

About (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol

(3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol (PubChem CID 89180508) has the molecular formula C6H7BrClNO and a molecular weight of 224.48 g/mol. Its IUPAC name is (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol
PubChem CID89180508
Molecular FormulaC6H7BrClNO
Molecular Weight224.48 g/mol
Exact Mass222.94
IUPAC Name(3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C(Br)=C(/N)Cl
InChIInChI=1S/C6H7BrClNO/c1-2-4(10)3-5(7)6(8)9/h2-3,10H,1,9H2/b4-3+,6-5+
InChIKeyCXWCQVAVRKUWTR-VNKDHWASSA-N
XLogP2.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol
CID 88926323
1,3-dihydroxypenta-2,4-dienylidenetungsten
CID 157079397
(3Z)-4-bromohexa-1,3,5-trien-3-amine;ethane
CID 143722331
(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine
CID 155582876
carbamodithioic acid;2-chlorobuta-1,3-diene
CID 88511716
(3E)-4-chlorohexa-1,3,5-trien-2-ol
CID 89259712
(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
CID 134173997
carbonochloridic acid;prop-2-enoic acid
CID 159375670
1,2-dichloroprop-1-en-1-amine
CID 140981161
(3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol
CID 144892135
2-aminoacetic acid;prop-2-enamide
CID 87241070
(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol
CID 142132997

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol?
The IUPAC name of (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol (CID 89180508) is (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol.
What is the SMILES notation for (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol?
The canonical SMILES for (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol is C=C/C(O)=C\C(Br)=C(/N)Cl.
What is the InChIKey of (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol?
The InChIKey is CXWCQVAVRKUWTR-VNKDHWASSA-N. The full InChI is InChI=1S/C6H7BrClNO/c1-2-4(10)3-5(7)6(8)9/h2-3,10H,1,9H2/b4-3+,6-5+.
What are the key properties of (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol?
(3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol has a molecular weight of 224.48 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol is sourced from PubChem (CID 89180508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).