1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide

C12H12N2O3 — CID 115172455

IUPAC1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
SMILESN#CC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N2O3/c13-8-12(15)14-4-3-9-1-2-10-11(7-9)17-6-5-16-10/h1-2,7H,3-6H2,(H,14,15)
InChIKeyNHPYLNYTFAPFMA-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.64
Rot. Bonds3

About 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide

1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide (PubChem CID 115172455) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide.

Molecular Properties

Compound Name1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
PubChem CID115172455
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
SMILESN#CC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N2O3/c13-8-12(15)14-4-3-9-1-2-10-11(7-9)17-6-5-16-10/h1-2,7H,3-6H2,(H,14,15)
InChIKeyNHPYLNYTFAPFMA-UHFFFAOYSA-N
XLogP0.64
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172520
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide
CID 28577870
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 73010512
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 115570867

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide?
The IUPAC name of 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide (CID 115172455) is 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide.
What is the SMILES notation for 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide?
The canonical SMILES for 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide is N#CC(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide?
The InChIKey is NHPYLNYTFAPFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-8-12(15)14-4-3-9-1-2-10-11(7-9)17-6-5-16-10/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide?
1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide has a molecular weight of 232.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide is sourced from PubChem (CID 115172455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).