5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide

C11H11Cl2N3O — CID 103758627

IUPAC5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(CC#N)C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N3O/c1-7(2)16(4-3-14)11(17)8-5-9(12)10(13)15-6-8/h5-7H,4H2,1-2H3
InChIKeyURFIKDUYCLKQCF-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.76
Rot. Bonds3

About 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide

5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 103758627) has the molecular formula C11H11Cl2N3O and a molecular weight of 272.14 g/mol. Its IUPAC name is 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide
PubChem CID103758627
Molecular FormulaC11H11Cl2N3O
Molecular Weight272.14 g/mol
Exact Mass271.03
IUPAC Name5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(CC#N)C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N3O/c1-7(2)16(4-3-14)11(17)8-5-9(12)10(13)15-6-8/h5-7H,4H2,1-2H3
InChIKeyURFIKDUYCLKQCF-UHFFFAOYSA-N
XLogP2.76
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide (CID 103758627) is 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide is CC(C)N(CC#N)C(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is URFIKDUYCLKQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O/c1-7(2)16(4-3-14)11(17)8-5-9(12)10(13)15-6-8/h5-7H,4H2,1-2H3.
What are the key properties of 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide?
5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 272.14 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 103758627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).