6-bromo-N-prop-2-ynoxypyridine-2-carboxamide

C9H7BrN2O2 — CID 130744453

IUPAC6-bromo-N-prop-2-ynoxypyridine-2-carboxamide
SMILESC#CCONC(=O)c1cccc(Br)n1
InChIInChI=1S/C9H7BrN2O2/c1-2-6-14-12-9(13)7-4-3-5-8(10)11-7/h1,3-5H,6H2,(H,12,13)
InChIKeyVNCBIPNJNHQTFB-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.14
Rot. Bonds3

About 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide

6-bromo-N-prop-2-ynoxypyridine-2-carboxamide (PubChem CID 130744453) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-prop-2-ynoxypyridine-2-carboxamide
PubChem CID130744453
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name6-bromo-N-prop-2-ynoxypyridine-2-carboxamide
SMILESC#CCONC(=O)c1cccc(Br)n1
InChIInChI=1S/C9H7BrN2O2/c1-2-6-14-12-9(13)7-4-3-5-8(10)11-7/h1,3-5H,6H2,(H,12,13)
InChIKeyVNCBIPNJNHQTFB-UHFFFAOYSA-N
XLogP1.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide (CID 130744453) is 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide is C#CCONC(=O)c1cccc(Br)n1.
What is the InChIKey of 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide?
The InChIKey is VNCBIPNJNHQTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-2-6-14-12-9(13)7-4-3-5-8(10)11-7/h1,3-5H,6H2,(H,12,13).
What are the key properties of 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide?
6-bromo-N-prop-2-ynoxypyridine-2-carboxamide has a molecular weight of 255.07 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-prop-2-ynoxypyridine-2-carboxamide is sourced from PubChem (CID 130744453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).