5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C13H16ClNO4 — CID 43500876

IUPAC5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H16ClNO4/c1-13(2,7-16)15-12(17)8-5-9(14)11-10(6-8)18-3-4-19-11/h5-6,16H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyPDSNCNKYDORPMD-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.61
Rot. Bonds3

About 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 43500876) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID43500876
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H16ClNO4/c1-13(2,7-16)15-12(17)8-5-9(14)11-10(6-8)18-3-4-19-11/h5-6,16H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyPDSNCNKYDORPMD-UHFFFAOYSA-N
XLogP1.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46554789
7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115870009
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115877596
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
CID 61244380
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 43500876) is 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CC(C)(CO)NC(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is PDSNCNKYDORPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,7-16)15-12(17)8-5-9(14)11-10(6-8)18-3-4-19-11/h5-6,16H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 43500876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).