2-chloro-N-propan-2-ylpyridine-4-carboxamide

C9H11ClN2O — CID 12026212

IUPAC2-chloro-N-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)NC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C9H11ClN2O/c1-6(2)12-9(13)7-3-4-11-8(10)5-7/h3-6H,1-2H3,(H,12,13)
InChIKeyQZSSGGZMSWRLKH-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.87
Rot. Bonds2

About 2-chloro-N-propan-2-ylpyridine-4-carboxamide

2-chloro-N-propan-2-ylpyridine-4-carboxamide (PubChem CID 12026212) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-chloro-N-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-propan-2-ylpyridine-4-carboxamide
PubChem CID12026212
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name2-chloro-N-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)NC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C9H11ClN2O/c1-6(2)12-9(13)7-3-4-11-8(10)5-7/h3-6H,1-2H3,(H,12,13)
InChIKeyQZSSGGZMSWRLKH-UHFFFAOYSA-N
XLogP1.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-propan-2-ylpyridine-4-carboxamide (CID 12026212) is 2-chloro-N-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-propan-2-ylpyridine-4-carboxamide is CC(C)NC(=O)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-propan-2-ylpyridine-4-carboxamide?
The InChIKey is QZSSGGZMSWRLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-6(2)12-9(13)7-3-4-11-8(10)5-7/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-chloro-N-propan-2-ylpyridine-4-carboxamide?
2-chloro-N-propan-2-ylpyridine-4-carboxamide has a molecular weight of 198.65 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 12026212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).