N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide

C10H13NO2 — CID 130616455

IUPACN-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide
SMILESC#CCCNC(=O)C1=CCOCC1
InChIInChI=1S/C10H13NO2/c1-2-3-6-11-10(12)9-4-7-13-8-5-9/h1,4H,3,5-8H2,(H,11,12)
InChIKeyKNEABFSYYCMEAU-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.47
Rot. Bonds3

About N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide

N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide (PubChem CID 130616455) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide.

Molecular Properties

Compound NameN-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide
PubChem CID130616455
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC NameN-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide
SMILESC#CCCNC(=O)C1=CCOCC1
InChIInChI=1S/C10H13NO2/c1-2-3-6-11-10(12)9-4-7-13-8-5-9/h1,4H,3,5-8H2,(H,11,12)
InChIKeyKNEABFSYYCMEAU-UHFFFAOYSA-N
XLogP0.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide?
The IUPAC name of N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide (CID 130616455) is N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide.
What is the SMILES notation for N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide?
The canonical SMILES for N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide is C#CCCNC(=O)C1=CCOCC1.
What is the InChIKey of N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide?
The InChIKey is KNEABFSYYCMEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-6-11-10(12)9-4-7-13-8-5-9/h1,4H,3,5-8H2,(H,11,12).
What are the key properties of N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide?
N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide has a molecular weight of 179.22 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-3,6-dihydro-2H-pyran-4-carboxamide is sourced from PubChem (CID 130616455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).