N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C14H16N2O4 — CID 126828063

IUPACN-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(CC#N)NC(=O)C1COc2ccc(O)cc2O1
InChIInChI=1S/C14H16N2O4/c1-2-9(5-6-15)16-14(18)13-8-19-11-4-3-10(17)7-12(11)20-13/h3-4,7,9,13,17H,2,5,8H2,1H3,(H,16,18)
InChIKeySMNMQRMHAMWZPT-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.34
Rot. Bonds4

About N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 126828063) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID126828063
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(CC#N)NC(=O)C1COc2ccc(O)cc2O1
InChIInChI=1S/C14H16N2O4/c1-2-9(5-6-15)16-14(18)13-8-19-11-4-3-10(17)7-12(11)20-13/h3-4,7,9,13,17H,2,5,8H2,1H3,(H,16,18)
InChIKeySMNMQRMHAMWZPT-UHFFFAOYSA-N
XLogP1.34
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 61119697
N-(1-aminopentan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65190921
methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate
CID 167844275
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 167908451
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
6-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139021501
N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3093085
N-(1-cyanobutan-2-yl)-5-methyloxolane-3-carboxamide
CID 114825540
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
N-(1-cyanobutan-2-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66475936
N-(1-cyanobutan-2-yl)-2-methoxy-5-methylbenzamide
CID 62647253

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 126828063) is N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCC(CC#N)NC(=O)C1COc2ccc(O)cc2O1.
What is the InChIKey of N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SMNMQRMHAMWZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-9(5-6-15)16-14(18)13-8-19-11-4-3-10(17)7-12(11)20-13/h3-4,7,9,13,17H,2,5,8H2,1H3,(H,16,18).
What are the key properties of N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 276.29 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 126828063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).