N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide

C12H9ClN2O4 — CID 5309568

IUPACN-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1noc(C(=O)Nc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C12H9ClN2O4/c1-6-10(13)11(19-15-6)12(16)14-7-2-3-8-9(4-7)18-5-17-8/h2-4H,5H2,1H3,(H,14,16)
InChIKeyWQULTWTVUDEJOG-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.62
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 5309568) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID5309568
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1noc(C(=O)Nc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C12H9ClN2O4/c1-6-10(13)11(19-15-6)12(16)14-7-2-3-8-9(4-7)18-5-17-8/h2-4H,5H2,1H3,(H,14,16)
InChIKeyWQULTWTVUDEJOG-UHFFFAOYSA-N
XLogP2.62
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzo[d][1,3]dioxol-5-yl)-2-(3,5-dimethylisoxazol-4-yl)acetamide
CID 9437284
4-chloro-N-(4-methoxyphenyl)-3-methylisoxazole-5-carboxamide
CID 16194126
4-chloro-3-methyl-N-(3,4,5-trimethoxyphenyl)isoxazole-5-carboxamide
CID 17095611
N-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 5308918
N-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 5309470
4-chloro-N-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 9550987
N-(1,3-benzodioxol-5-yl)-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 2552402
N-(3,4-dimethoxyphenyl)-3-methylisoxazole-5-carboxamide
CID 17095589
N-(1,3-benzodioxol-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 4078365
N-(2H-1,3-Benzodioxol-5-YL)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
CID 20864727
N-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide
CID 17096069
N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
CID 17096033

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide (CID 5309568) is N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide is Cc1noc(C(=O)Nc2ccc3c(c2)OCO3)c1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is WQULTWTVUDEJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c1-6-10(13)11(19-15-6)12(16)14-7-2-3-8-9(4-7)18-5-17-8/h2-4H,5H2,1H3,(H,14,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 280.67 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 5309568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).