N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide

C14H17NO3 — CID 662756

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(=O)oc1
InChIInChI=1S/C14H17NO3/c16-13-7-6-12(10-18-13)14(17)15-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,15,17)
InChIKeyIEEHZEAGMMCYHS-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.26
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide (PubChem CID 662756) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide
PubChem CID662756
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(=O)oc1
InChIInChI=1S/C14H17NO3/c16-13-7-6-12(10-18-13)14(17)15-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,15,17)
InChIKeyIEEHZEAGMMCYHS-UHFFFAOYSA-N
XLogP2.26
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide (CID 662756) is N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide is O=C(NCCC1=CCCCC1)c1ccc(=O)oc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide?
The InChIKey is IEEHZEAGMMCYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13-7-6-12(10-18-13)14(17)15-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,15,17).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide has a molecular weight of 247.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-oxopyran-3-carboxamide is sourced from PubChem (CID 662756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).