2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide

C13H14ClN3O — CID 61215649

IUPAC2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide
SMILESCC(C)(C#N)N(C(=O)c1ccnc(Cl)c1)C1CC1
InChIInChI=1S/C13H14ClN3O/c1-13(2,8-15)17(10-3-4-10)12(18)9-5-6-16-11(14)7-9/h5-7,10H,3-4H2,1-2H3
InChIKeyLKNFPRWTVORCQZ-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.64
Rot. Bonds3

About 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide

2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide (PubChem CID 61215649) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide
PubChem CID61215649
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide
SMILESCC(C)(C#N)N(C(=O)c1ccnc(Cl)c1)C1CC1
InChIInChI=1S/C13H14ClN3O/c1-13(2,8-15)17(10-3-4-10)12(18)9-5-6-16-11(14)7-9/h5-7,10H,3-4H2,1-2H3
InChIKeyLKNFPRWTVORCQZ-UHFFFAOYSA-N
XLogP2.64
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide (CID 61215649) is 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide is CC(C)(C#N)N(C(=O)c1ccnc(Cl)c1)C1CC1.
What is the InChIKey of 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide?
The InChIKey is LKNFPRWTVORCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-13(2,8-15)17(10-3-4-10)12(18)9-5-6-16-11(14)7-9/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide?
2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide has a molecular weight of 263.73 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide is sourced from PubChem (CID 61215649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).