3-chloro-3-methyl-2H-pyridine-2-carboxamide

C7H9ClN2O — CID 90318913

IUPAC3-chloro-3-methyl-2H-pyridine-2-carboxamide
SMILESCC1(Cl)C=CC=NC1C(N)=O
InChIInChI=1S/C7H9ClN2O/c1-7(8)3-2-4-10-5(7)6(9)11/h2-5H,1H3,(H2,9,11)
InChIKeyLEQLLSZAGRILKR-UHFFFAOYSA-N
MW172.62 g/mol
LogP0.48
Rot. Bonds1

About 3-chloro-3-methyl-2H-pyridine-2-carboxamide

3-chloro-3-methyl-2H-pyridine-2-carboxamide (PubChem CID 90318913) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 3-chloro-3-methyl-2H-pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-3-methyl-2H-pyridine-2-carboxamide
PubChem CID90318913
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name3-chloro-3-methyl-2H-pyridine-2-carboxamide
SMILESCC1(Cl)C=CC=NC1C(N)=O
InChIInChI=1S/C7H9ClN2O/c1-7(8)3-2-4-10-5(7)6(9)11/h2-5H,1H3,(H2,9,11)
InChIKeyLEQLLSZAGRILKR-UHFFFAOYSA-N
XLogP0.48
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-methyl-2H-pyridine-2-carboxamide?
The IUPAC name of 3-chloro-3-methyl-2H-pyridine-2-carboxamide (CID 90318913) is 3-chloro-3-methyl-2H-pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-3-methyl-2H-pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-3-methyl-2H-pyridine-2-carboxamide is CC1(Cl)C=CC=NC1C(N)=O.
What is the InChIKey of 3-chloro-3-methyl-2H-pyridine-2-carboxamide?
The InChIKey is LEQLLSZAGRILKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-7(8)3-2-4-10-5(7)6(9)11/h2-5H,1H3,(H2,9,11).
What are the key properties of 3-chloro-3-methyl-2H-pyridine-2-carboxamide?
3-chloro-3-methyl-2H-pyridine-2-carboxamide has a molecular weight of 172.62 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-methyl-2H-pyridine-2-carboxamide is sourced from PubChem (CID 90318913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).