7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde

C10H10ClNO3 — CID 84691418

IUPAC7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
SMILESCC(N)c1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C10H10ClNO3/c1-5(12)8-7(11)2-6(3-13)9-10(8)15-4-14-9/h2-3,5H,4,12H2,1H3
InChIKeyUOUYMCIFSGWTSO-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.90
Rot. Bonds2

About 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde

7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde (PubChem CID 84691418) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
PubChem CID84691418
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
SMILESCC(N)c1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C10H10ClNO3/c1-5(12)8-7(11)2-6(3-13)9-10(8)15-4-14-9/h2-3,5H,4,12H2,1H3
InChIKeyUOUYMCIFSGWTSO-UHFFFAOYSA-N
XLogP1.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde (CID 84691418) is 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde is CC(N)c1c(Cl)cc(C=O)c2c1OCO2.
What is the InChIKey of 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is UOUYMCIFSGWTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-5(12)8-7(11)2-6(3-13)9-10(8)15-4-14-9/h2-3,5H,4,12H2,1H3.
What are the key properties of 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde?
7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 227.65 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 84691418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).