2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide

C12H15ClN2O2 — CID 47298877

IUPAC2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCC1CCCOC1)c1ccnc(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c13-11-6-10(3-4-14-11)12(16)15-7-9-2-1-5-17-8-9/h3-4,6,9H,1-2,5,7-8H2,(H,15,16)
InChIKeyMCQMPZSOMZFUCA-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.89
Rot. Bonds3

About 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide

2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide (PubChem CID 47298877) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
PubChem CID47298877
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCC1CCCOC1)c1ccnc(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c13-11-6-10(3-4-14-11)12(16)15-7-9-2-1-5-17-8-9/h3-4,6,9H,1-2,5,7-8H2,(H,15,16)
InChIKeyMCQMPZSOMZFUCA-UHFFFAOYSA-N
XLogP1.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide
CID 115625144
4-(4-methyl-2-pyridinyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
CID 126444759
3-hydroxy-4-methoxy-N-(oxan-3-ylmethyl)benzamide
CID 79672650
2-chloro-N-[(2-propan-2-yloxan-4-yl)methyl]pyridine-4-carboxamide
CID 122151905
3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
CID 79466570
3,4,5-trifluoro-N-(oxan-3-ylmethyl)benzamide
CID 55159260
N-(oxan-3-ylmethyl)-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 119067967
2-chloro-N-[(2-methylcyclohexyl)methyl]pyridine-4-carboxamide
CID 54983144
2-chloro-N-[(2-methylcyclopentyl)methyl]pyridine-4-carboxamide
CID 107417784
N-[[(3R)-oxan-3-yl]methyl]-3-(propan-2-ylamino)benzamide
CID 99806943
4-fluoro-N-(oxan-3-ylmethyl)-3-sulfamoylbenzamide
CID 61217199
4-hydrazinyl-N-(oxan-3-ylmethyl)benzamide
CID 62247297

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide (CID 47298877) is 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide is O=C(NCC1CCCOC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide?
The InChIKey is MCQMPZSOMZFUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-11-6-10(3-4-14-11)12(16)15-7-9-2-1-5-17-8-9/h3-4,6,9H,1-2,5,7-8H2,(H,15,16).
What are the key properties of 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide?
2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide has a molecular weight of 254.72 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 47298877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).