1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide

C13H14N2O2 — CID 115172701

IUPAC1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide
SMILESCN(CCc1ccc2c(c1)CCO2)C(=O)C#N
InChIInChI=1S/C13H14N2O2/c1-15(13(16)9-14)6-4-10-2-3-12-11(8-10)5-7-17-12/h2-3,8H,4-7H2,1H3
InChIKeyJNMRGKGERGTGIB-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.15
Rot. Bonds3

About 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide

1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide (PubChem CID 115172701) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide.

Molecular Properties

Compound Name1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide
PubChem CID115172701
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide
SMILESCN(CCc1ccc2c(c1)CCO2)C(=O)C#N
InChIInChI=1S/C13H14N2O2/c1-15(13(16)9-14)6-4-10-2-3-12-11(8-10)5-7-17-12/h2-3,8H,4-7H2,1H3
InChIKeyJNMRGKGERGTGIB-UHFFFAOYSA-N
XLogP1.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
CID 117043556
3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea
CID 115193085
2-cyano-N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]-N-methylacetamide
CID 115173364
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile
CID 115254139
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]formamide
CID 115172601
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
CID 115231859
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol
CID 115225274
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide?
The IUPAC name of 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide (CID 115172701) is 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide.
What is the SMILES notation for 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide?
The canonical SMILES for 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide is CN(CCc1ccc2c(c1)CCO2)C(=O)C#N.
What is the InChIKey of 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide?
The InChIKey is JNMRGKGERGTGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15(13(16)9-14)6-4-10-2-3-12-11(8-10)5-7-17-12/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide?
1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide has a molecular weight of 230.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide is sourced from PubChem (CID 115172701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).