5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide

C11H10Cl2N2O — CID 78970727

IUPAC5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
SMILESCCN(CC#C)C(=O)C1=CC(=C(N=C1)Cl)Cl
InChIInChI=1S/C11H10Cl2N2O/c1-3-5-15(4-2)11(16)8-6-9(12)10(13)14-7-8/h1,6-7H,4-5H2,2H3
InChIKeyCUCBUSYNWRBVEO-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.40
Rot. Bonds3

About 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide

5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 78970727) has the molecular formula C11H10Cl2N2O and a molecular weight of 257.11 g/mol. Its IUPAC name is 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID78970727
Molecular FormulaC11H10Cl2N2O
Molecular Weight257.11 g/mol
Exact Mass256.02
IUPAC Name5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
SMILESCCN(CC#C)C(=O)C1=CC(=C(N=C1)Cl)Cl
InChIInChI=1S/C11H10Cl2N2O/c1-3-5-15(4-2)11(16)8-6-9(12)10(13)14-7-8/h1,6-7H,4-5H2,2H3
InChIKeyCUCBUSYNWRBVEO-UHFFFAOYSA-N
XLogP2.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity300

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide (CID 78970727) is 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide is CCN(CC#C)C(=O)C1=CC(=C(N=C1)Cl)Cl.
What is the InChIKey of 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is CUCBUSYNWRBVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O/c1-3-5-15(4-2)11(16)8-6-9(12)10(13)14-7-8/h1,6-7H,4-5H2,2H3.
What are the key properties of 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide?
5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 257.11 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 78970727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).