N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide

C9H12N2O2 — CID 130621359

IUPACN-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide
SMILESCC(C#N)NC(=O)C1=CCOCC1
InChIInChI=1S/C9H12N2O2/c1-7(6-10)11-9(12)8-2-4-13-5-3-8/h2,7H,3-5H2,1H3,(H,11,12)
InChIKeyDWDWIMIKXHTNHQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.36
Rot. Bonds2

About N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide

N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide (PubChem CID 130621359) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide
PubChem CID130621359
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC NameN-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide
SMILESCC(C#N)NC(=O)C1=CCOCC1
InChIInChI=1S/C9H12N2O2/c1-7(6-10)11-9(12)8-2-4-13-5-3-8/h2,7H,3-5H2,1H3,(H,11,12)
InChIKeyDWDWIMIKXHTNHQ-UHFFFAOYSA-N
XLogP0.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide?
The IUPAC name of N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide (CID 130621359) is N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide.
What is the SMILES notation for N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide?
The canonical SMILES for N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide is CC(C#N)NC(=O)C1=CCOCC1.
What is the InChIKey of N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide?
The InChIKey is DWDWIMIKXHTNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(6-10)11-9(12)8-2-4-13-5-3-8/h2,7H,3-5H2,1H3,(H,11,12).
What are the key properties of N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide?
N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide has a molecular weight of 180.21 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-3,6-dihydro-2H-pyran-4-carboxamide is sourced from PubChem (CID 130621359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).