7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide

C12H14ClNO5 — CID 66170274

IUPAC7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(O)(CO)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO5/c1-12(17,5-15)4-14-11(16)7-2-8(13)10-9(3-7)18-6-19-10/h2-3,15,17H,4-6H2,1H3,(H,14,16)
InChIKeyMBAILFGIQXTDSA-UHFFFAOYSA-N
MW287.70 g/mol
LogP0.54
Rot. Bonds4

About 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 66170274) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID66170274
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(O)(CO)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO5/c1-12(17,5-15)4-14-11(16)7-2-8(13)10-9(3-7)18-6-19-10/h2-3,15,17H,4-6H2,1H3,(H,14,16)
InChIKeyMBAILFGIQXTDSA-UHFFFAOYSA-N
XLogP0.54
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103772456
7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 103843724
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115870009
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 32765898
7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115884380
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43500876
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 33248256

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 66170274) is 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide is CC(O)(CO)CNC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is MBAILFGIQXTDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-12(17,5-15)4-14-11(16)7-2-8(13)10-9(3-7)18-6-19-10/h2-3,15,17H,4-6H2,1H3,(H,14,16).
What are the key properties of 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 287.70 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 66170274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).