6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde

C11H10ClNO4 — CID 117392013

IUPAC6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde
SMILESCNCC(=O)c1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C11H10ClNO4/c1-13-3-8(15)9-7(12)2-6(4-14)10-11(9)17-5-16-10/h2,4,13H,3,5H2,1H3
InChIKeyRCBIOEAXKATBCT-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.28
Rot. Bonds4

About 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde

6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117392013) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde
PubChem CID117392013
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde
SMILESCNCC(=O)c1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C11H10ClNO4/c1-13-3-8(15)9-7(12)2-6(4-14)10-11(9)17-5-16-10/h2,4,13H,3,5H2,1H3
InChIKeyRCBIOEAXKATBCT-UHFFFAOYSA-N
XLogP1.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117481047
7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691418
7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691416
4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117460094
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805
7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117477965
N-(7-formyl-1,3-benzodioxol-5-yl)acetamide
CID 84779325
7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid
CID 166660973
3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117460092
1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117479462
1-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-2-(methylamino)ethanone
CID 117324410

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde (CID 117392013) is 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde is CNCC(=O)c1c(Cl)cc(C=O)c2c1OCO2.
What is the InChIKey of 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is RCBIOEAXKATBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-13-3-8(15)9-7(12)2-6(4-14)10-11(9)17-5-16-10/h2,4,13H,3,5H2,1H3.
What are the key properties of 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde?
6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 255.66 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117392013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).