6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde

C9H7ClO3 — CID 84668516

IUPAC6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
SMILESCc1c(C=O)c(Cl)cc2c1OCO2
InChIInChI=1S/C9H7ClO3/c1-5-6(3-11)7(10)2-8-9(5)13-4-12-8/h2-3H,4H2,1H3
InChIKeyNTTKUGCXRURBKR-UHFFFAOYSA-N
MW198.60 g/mol
LogP2.19
Rot. Bonds1

About 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde

6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde (PubChem CID 84668516) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
PubChem CID84668516
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
SMILESCc1c(C=O)c(Cl)cc2c1OCO2
InChIInChI=1S/C9H7ClO3/c1-5-6(3-11)7(10)2-8-9(5)13-4-12-8/h2-3H,4H2,1H3
InChIKeyNTTKUGCXRURBKR-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406
7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117356137
6-methyl-1,3-benzodioxole-4-carbaldehyde
CID 58304897
5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117353871
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805
8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 84712846
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117331375
5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117358525
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117495919
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305868

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde (CID 84668516) is 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde is Cc1c(C=O)c(Cl)cc2c1OCO2.
What is the InChIKey of 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is NTTKUGCXRURBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c1-5-6(3-11)7(10)2-8-9(5)13-4-12-8/h2-3H,4H2,1H3.
What are the key properties of 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde?
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 198.60 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 84668516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).