5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde

C13H14ClNO3 — CID 117422858

IUPAC5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1c(Cl)cc(CC2CCCN2)c2c1OCO2
InChIInChI=1S/C13H14ClNO3/c14-11-5-8(4-9-2-1-3-15-9)12-13(10(11)6-16)18-7-17-12/h5-6,9,15H,1-4,7H2
InChIKeyAUXRPTFYBREXNQ-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.18
Rot. Bonds3

About 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde

5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117422858) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde
PubChem CID117422858
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1c(Cl)cc(CC2CCCN2)c2c1OCO2
InChIInChI=1S/C13H14ClNO3/c14-11-5-8(4-9-2-1-3-15-9)12-13(10(11)6-16)18-7-17-12/h5-6,9,15H,1-4,7H2
InChIKeyAUXRPTFYBREXNQ-UHFFFAOYSA-N
XLogP2.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine
CID 117387504
2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117397554
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805
2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117480220
8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84702807
6-chloro-2,3-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 117372352
4-chloro-5-methoxy-2-(pyrrolidin-2-ylmethyl)phenol
CID 117356194
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde (CID 117422858) is 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde is O=Cc1c(Cl)cc(CC2CCCN2)c2c1OCO2.
What is the InChIKey of 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is AUXRPTFYBREXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-11-5-8(4-9-2-1-3-15-9)12-13(10(11)6-16)18-7-17-12/h5-6,9,15H,1-4,7H2.
What are the key properties of 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde?
5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 267.71 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117422858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).