3-bromo-1-pent-3-ynylpyridin-2-one

C10H10BrNO — CID 114761264

IUPAC3-bromo-1-pent-3-ynylpyridin-2-one
SMILESCC#CCCn1cccc(Br)c1=O
InChIInChI=1S/C10H10BrNO/c1-2-3-4-7-12-8-5-6-9(11)10(12)13/h5-6,8H,4,7H2,1H3
InChIKeyXQPWGXHRFFDXJI-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.02
Rot. Bonds2

About 3-bromo-1-pent-3-ynylpyridin-2-one

3-bromo-1-pent-3-ynylpyridin-2-one (PubChem CID 114761264) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 3-bromo-1-pent-3-ynylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-pent-3-ynylpyridin-2-one
PubChem CID114761264
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name3-bromo-1-pent-3-ynylpyridin-2-one
SMILESCC#CCCn1cccc(Br)c1=O
InChIInChI=1S/C10H10BrNO/c1-2-3-4-7-12-8-5-6-9(11)10(12)13/h5-6,8H,4,7H2,1H3
InChIKeyXQPWGXHRFFDXJI-UHFFFAOYSA-N
XLogP2.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-pent-3-ynylpyridin-2-one?
The IUPAC name of 3-bromo-1-pent-3-ynylpyridin-2-one (CID 114761264) is 3-bromo-1-pent-3-ynylpyridin-2-one.
What is the SMILES notation for 3-bromo-1-pent-3-ynylpyridin-2-one?
The canonical SMILES for 3-bromo-1-pent-3-ynylpyridin-2-one is CC#CCCn1cccc(Br)c1=O.
What is the InChIKey of 3-bromo-1-pent-3-ynylpyridin-2-one?
The InChIKey is XQPWGXHRFFDXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-2-3-4-7-12-8-5-6-9(11)10(12)13/h5-6,8H,4,7H2,1H3.
What are the key properties of 3-bromo-1-pent-3-ynylpyridin-2-one?
3-bromo-1-pent-3-ynylpyridin-2-one has a molecular weight of 240.10 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-pent-3-ynylpyridin-2-one is sourced from PubChem (CID 114761264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).