N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C13H13NO3 — CID 114390057

IUPACN-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC#CC(C)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H13NO3/c1-3-9(2)14-13(15)12-8-16-10-6-4-5-7-11(10)17-12/h1,4-7,9,12H,8H2,2H3,(H,14,15)
InChIKeyRSSYHFUWPXSSTK-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.96
Rot. Bonds2

About N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 114390057) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID114390057
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC NameN-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC#CC(C)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H13NO3/c1-3-9(2)14-13(15)12-8-16-10-6-4-5-7-11(10)17-12/h1,4-7,9,12H,8H2,2H3,(H,14,15)
InChIKeyRSSYHFUWPXSSTK-UHFFFAOYSA-N
XLogP0.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
(3R)-N-[(1R)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759847
(3R)-N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759845
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
N-(1-bromo-3-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114316233
(3S)-N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30544549
N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42940632
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8798310

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 114390057) is N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C#CC(C)NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RSSYHFUWPXSSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-9(2)14-13(15)12-8-16-10-6-4-5-7-11(10)17-12/h1,4-7,9,12H,8H2,2H3,(H,14,15).
What are the key properties of N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 114390057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).