6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol

C9H10ClNO3 — CID 117307221

IUPAC6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol
SMILESNC/C=C/c1c(O)c(O)cc(O)c1Cl
InChIInChI=1S/C9H10ClNO3/c10-8-5(2-1-3-11)9(14)7(13)4-6(8)12/h1-2,4,12-14H,3,11H2/b2-1+
InChIKeyYYIFEFLZGPFJGW-OWOJBTEDSA-N
MW215.64 g/mol
LogP1.43
Rot. Bonds2

About 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol

6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol (PubChem CID 117307221) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol.

Molecular Properties

Compound Name6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol
PubChem CID117307221
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol
SMILESNC/C=C/c1c(O)c(O)cc(O)c1Cl
InChIInChI=1S/C9H10ClNO3/c10-8-5(2-1-3-11)9(14)7(13)4-6(8)12/h1-2,4,12-14H,3,11H2/b2-1+
InChIKeyYYIFEFLZGPFJGW-OWOJBTEDSA-N
XLogP1.43
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol?
The IUPAC name of 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol (CID 117307221) is 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol.
What is the SMILES notation for 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol?
The canonical SMILES for 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol is NC/C=C/c1c(O)c(O)cc(O)c1Cl.
What is the InChIKey of 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol?
The InChIKey is YYIFEFLZGPFJGW-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H10ClNO3/c10-8-5(2-1-3-11)9(14)7(13)4-6(8)12/h1-2,4,12-14H,3,11H2/b2-1+.
What are the key properties of 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol?
6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol has a molecular weight of 215.64 g/mol, XLogP of 1.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol is sourced from PubChem (CID 117307221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).