3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide

C9H10BrNO2 — CID 130735379

IUPAC3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide
SMILESO=C(C#CBr)NCC1=CCCOC1
InChIInChI=1S/C9H10BrNO2/c10-4-3-9(12)11-6-8-2-1-5-13-7-8/h2H,1,5-7H2,(H,11,12)
InChIKeyDQAWIHBCVGMLMN-UHFFFAOYSA-N
MW244.09 g/mol
LogP0.81
Rot. Bonds2

About 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide

3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide (PubChem CID 130735379) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide
PubChem CID130735379
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide
SMILESO=C(C#CBr)NCC1=CCCOC1
InChIInChI=1S/C9H10BrNO2/c10-4-3-9(12)11-6-8-2-1-5-13-7-8/h2H,1,5-7H2,(H,11,12)
InChIKeyDQAWIHBCVGMLMN-UHFFFAOYSA-N
XLogP0.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide (CID 130735379) is 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide is O=C(C#CBr)NCC1=CCCOC1.
What is the InChIKey of 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide?
The InChIKey is DQAWIHBCVGMLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-4-3-9(12)11-6-8-2-1-5-13-7-8/h2H,1,5-7H2,(H,11,12).
What are the key properties of 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide?
3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide has a molecular weight of 244.09 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-ynamide is sourced from PubChem (CID 130735379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).