4-chloro-6-propan-2-yl-1,3-benzodioxole

C10H11ClO2 — CID 58332059

IUPAC4-chloro-6-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H11ClO2/c1-6(2)7-3-8(11)10-9(4-7)12-5-13-10/h3-4,6H,5H2,1-2H3
InChIKeyQOGBNVZFKMUQBS-UHFFFAOYSA-N
MW198.65 g/mol
LogP3.19
Rot. Bonds1

About 4-chloro-6-propan-2-yl-1,3-benzodioxole

4-chloro-6-propan-2-yl-1,3-benzodioxole (PubChem CID 58332059) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 4-chloro-6-propan-2-yl-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-6-propan-2-yl-1,3-benzodioxole
PubChem CID58332059
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name4-chloro-6-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H11ClO2/c1-6(2)7-3-8(11)10-9(4-7)12-5-13-10/h3-4,6H,5H2,1-2H3
InChIKeyQOGBNVZFKMUQBS-UHFFFAOYSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-chloro-6-propan-2-yl-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056354
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate
CID 66338000
1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol
CID 65151134
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole
CID 130539083
(7-chloro-1,3-benzodioxol-5-yl)-(4-chloro-1-methylpyrazol-5-yl)methanol
CID 114634492
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-propan-2-yl-1,3-benzodioxole?
The IUPAC name of 4-chloro-6-propan-2-yl-1,3-benzodioxole (CID 58332059) is 4-chloro-6-propan-2-yl-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-6-propan-2-yl-1,3-benzodioxole?
The canonical SMILES for 4-chloro-6-propan-2-yl-1,3-benzodioxole is CC(C)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 4-chloro-6-propan-2-yl-1,3-benzodioxole?
The InChIKey is QOGBNVZFKMUQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-6(2)7-3-8(11)10-9(4-7)12-5-13-10/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-chloro-6-propan-2-yl-1,3-benzodioxole?
4-chloro-6-propan-2-yl-1,3-benzodioxole has a molecular weight of 198.65 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-propan-2-yl-1,3-benzodioxole is sourced from PubChem (CID 58332059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).