N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide

C9H12N2O2 — CID 130723793

IUPACN-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide
SMILESN#CCCNC(=O)C1CCC=CO1
InChIInChI=1S/C9H12N2O2/c10-5-3-6-11-9(12)8-4-1-2-7-13-8/h2,7-8H,1,3-4,6H2,(H,11,12)
InChIKeyZQYXOPDGBWRWBC-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.71
Rot. Bonds3

About N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide

N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide (PubChem CID 130723793) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide
PubChem CID130723793
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC NameN-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide
SMILESN#CCCNC(=O)C1CCC=CO1
InChIInChI=1S/C9H12N2O2/c10-5-3-6-11-9(12)8-4-1-2-7-13-8/h2,7-8H,1,3-4,6H2,(H,11,12)
InChIKeyZQYXOPDGBWRWBC-UHFFFAOYSA-N
XLogP0.71
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoroethyl)-3,4-dihydro-2H-pyran-2-carboxamide
CID 126996521
N-methyl-3,4-dihydro-2H-pyran-2-carboxamide
CID 131225571
2-cyano-N-(3,4-dihydro-2H-pyran-2-ylmethyl)acetamide
CID 91618592
5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pentanamide
CID 106234456
2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethoxy]acetamide
CID 106236107
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-pyran-2-carboxamide
CID 126987464
N-propan-2-yl-3,4-dihydro-2H-pyran-2-carboxamide
CID 127012090
N-prop-2-enyl-3,4-dihydro-2H-pyran-2-carboxamide
CID 130635445
N-(2-chloroprop-2-enyl)-3,4-dihydro-2H-pyran-2-carboxamide
CID 130662803
N-(2-methylprop-2-enyl)-3,4-dihydro-2H-pyran-2-carboxamide
CID 130684849
N-(2-hydroxypropyl)-3,4-dihydro-2H-pyran-2-carboxamide
CID 130694220
N-(1-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide
CID 130725490

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide (CID 130723793) is N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide is N#CCCNC(=O)C1CCC=CO1.
What is the InChIKey of N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide?
The InChIKey is ZQYXOPDGBWRWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-5-3-6-11-9(12)8-4-1-2-7-13-8/h2,7-8H,1,3-4,6H2,(H,11,12).
What are the key properties of N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide?
N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide has a molecular weight of 180.21 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide is sourced from PubChem (CID 130723793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).