N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C13H14N2O3 — CID 54904447

IUPACN-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C#N)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H14N2O3/c1-13(2,8-14)15-12(16)11-7-17-9-5-3-4-6-10(9)18-11/h3-6,11H,7H2,1-2H3,(H,15,16)
InChIKeyPBAPBDOBBLQHFZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.24
Rot. Bonds2

About N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 54904447) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID54904447
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C#N)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H14N2O3/c1-13(2,8-14)15-12(16)11-7-17-9-5-3-4-6-10(9)18-11/h3-6,11H,7H2,1-2H3,(H,15,16)
InChIKeyPBAPBDOBBLQHFZ-UHFFFAOYSA-N
XLogP1.24
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106164126
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406995
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861907
(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2593408
N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 61119697
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 54904447) is N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C#N)NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PBAPBDOBBLQHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,8-14)15-12(16)11-7-17-9-5-3-4-6-10(9)18-11/h3-6,11H,7H2,1-2H3,(H,15,16).
What are the key properties of N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 54904447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).