N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide

C14H13ClN2O2 — CID 50739977

IUPACN-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC(NC(=O)c1cc[n+]([O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2/c1-10(11-2-4-13(15)5-3-11)16-14(18)12-6-8-17(19)9-7-12/h2-10H,1H3,(H,16,18)
InChIKeyNFBWMFYDGOZRJU-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.46
Rot. Bonds3

About N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 50739977) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID50739977
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC(NC(=O)c1cc[n+]([O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2/c1-10(11-2-4-13(15)5-3-11)16-14(18)12-6-8-17(19)9-7-12/h2-10H,1H3,(H,16,18)
InChIKeyNFBWMFYDGOZRJU-UHFFFAOYSA-N
XLogP2.46
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide
CID 27162405
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
4-chloro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585280
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfinylbenzamide
CID 78797054
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7948805
6-bromo-N-[1-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 66463293
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 8623654
6-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 9218589

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 50739977) is N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide is CC(NC(=O)c1cc[n+]([O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is NFBWMFYDGOZRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-10(11-2-4-13(15)5-3-11)16-14(18)12-6-8-17(19)9-7-12/h2-10H,1H3,(H,16,18).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 276.72 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 50739977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).