1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide

C13H14N2O3 — CID 115172520

IUPAC1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
SMILESCc1cc2c(cc1CCNC(=O)C#N)OCCO2
InChIInChI=1S/C13H14N2O3/c1-9-6-11-12(18-5-4-17-11)7-10(9)2-3-15-13(16)8-14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyZDWPGHSKRZYWND-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.95
Rot. Bonds3

About 1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide

1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide (PubChem CID 115172520) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide.

Molecular Properties

Compound Name1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
PubChem CID115172520
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
SMILESCc1cc2c(cc1CCNC(=O)C#N)OCCO2
InChIInChI=1S/C13H14N2O3/c1-9-6-11-12(18-5-4-17-11)7-10(9)2-3-15-13(16)8-14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyZDWPGHSKRZYWND-UHFFFAOYSA-N
XLogP0.95
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.95
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

3-methyl-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 110789828
1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172455
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
2-(4-fluorophenyl)-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 110789847
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
CID 112519656
methyl N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 115190728
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 110789849
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide
CID 115172539
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110795814
2-(3-methoxyphenyl)-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 110789865
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110795817
2-amino-2-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115152763

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide?
The IUPAC name of 1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide (CID 115172520) is 1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide.
What is the SMILES notation for 1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide?
The canonical SMILES for 1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide is Cc1cc2c(cc1CCNC(=O)C#N)OCCO2.
What is the InChIKey of 1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide?
The InChIKey is ZDWPGHSKRZYWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-6-11-12(18-5-4-17-11)7-10(9)2-3-15-13(16)8-14/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide?
1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide has a molecular weight of 246.27 g/mol, XLogP of 0.95, 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-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide is sourced from PubChem (CID 115172520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).