(2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol

C7H10ClNO — CID 89060582

IUPAC(2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol
SMILESC/C(O)=C\C=C(Cl)/C=C/N
InChIInChI=1S/C7H10ClNO/c1-6(10)2-3-7(8)4-5-9/h2-5,10H,9H2,1H3/b5-4+,6-2+,7-3+
InChIKeyPEQOGPAZMMZFDO-WMBARIMRSA-N
MW159.62 g/mol
LogP2.04
Rot. Bonds2

About (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol

(2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol (PubChem CID 89060582) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol.

Molecular Properties

Compound Name(2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol
PubChem CID89060582
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name(2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol
SMILESC/C(O)=C\C=C(Cl)/C=C/N
InChIInChI=1S/C7H10ClNO/c1-6(10)2-3-7(8)4-5-9/h2-5,10H,9H2,1H3/b5-4+,6-2+,7-3+
InChIKeyPEQOGPAZMMZFDO-WMBARIMRSA-N
XLogP2.04
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 52.04
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 (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol?
The IUPAC name of (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol (CID 89060582) is (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol.
What is the SMILES notation for (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol?
The canonical SMILES for (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol is C/C(O)=C\C=C(Cl)/C=C/N.
What is the InChIKey of (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol?
The InChIKey is PEQOGPAZMMZFDO-WMBARIMRSA-N. The full InChI is InChI=1S/C7H10ClNO/c1-6(10)2-3-7(8)4-5-9/h2-5,10H,9H2,1H3/b5-4+,6-2+,7-3+.
What are the key properties of (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol?
(2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol has a molecular weight of 159.62 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-amino-5-chlorohepta-2,4,6-trien-2-ol is sourced from PubChem (CID 89060582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).