N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide

C12H14ClNO3 — CID 165361886

IUPACN-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H14ClNO3/c1-7(14-8(2)15)3-9-4-11-12(5-10(9)13)17-6-16-11/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyZDFSPPMIYCRBHA-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.14
Rot. Bonds3

About N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide

N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide (PubChem CID 165361886) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide
PubChem CID165361886
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC NameN-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H14ClNO3/c1-7(14-8(2)15)3-9-4-11-12(5-10(9)13)17-6-16-11/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyZDFSPPMIYCRBHA-UHFFFAOYSA-N
XLogP2.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide?
The IUPAC name of N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide (CID 165361886) is N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide.
What is the SMILES notation for N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide?
The canonical SMILES for N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide is CC(=O)NC(C)Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide?
The InChIKey is ZDFSPPMIYCRBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(14-8(2)15)3-9-4-11-12(5-10(9)13)17-6-16-11/h4-5,7H,3,6H2,1-2H3,(H,14,15).
What are the key properties of N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide?
N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide has a molecular weight of 255.70 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-1,3-benzodioxol-5-yl)propan-2-yl]acetamide is sourced from PubChem (CID 165361886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).