N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide

C13H13ClN2O3 — CID 60531587

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide
SMILESCC(C)(C#N)C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H13ClN2O3/c1-13(2,7-15)12(17)16-9-6-11-10(5-8(9)14)18-3-4-19-11/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyHYSVUQFIAIZCOB-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.60
Rot. Bonds2

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide (PubChem CID 60531587) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide
PubChem CID60531587
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide
SMILESCC(C)(C#N)C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H13ClN2O3/c1-13(2,7-15)12(17)16-9-6-11-10(5-8(9)14)18-3-4-19-11/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyHYSVUQFIAIZCOB-UHFFFAOYSA-N
XLogP2.60
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496933
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958262
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,2-dimethylpropanamide
CID 5298871
N-(2-bromo-4-chlorophenyl)-2-cyano-2-methylpropanamide
CID 81028368
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine-4-carboxamide
CID 47201238
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylbut-2-enamide
CID 30797868

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide (CID 60531587) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide is CC(C)(C#N)C(=O)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide?
The InChIKey is HYSVUQFIAIZCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-13(2,7-15)12(17)16-9-6-11-10(5-8(9)14)18-3-4-19-11/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide has a molecular weight of 280.71 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide is sourced from PubChem (CID 60531587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).