N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide

C14H12Cl2N2O3 — CID 111115704

IUPACN-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(NCC(O)c1ccc(Cl)cc1Cl)c1cccc[n+]1[O-]
InChIInChI=1S/C14H12Cl2N2O3/c15-9-4-5-10(11(16)7-9)13(19)8-17-14(20)12-3-1-2-6-18(12)21/h1-7,13,19H,8H2,(H,17,20)
InChIKeyWBSPPMCSGABIDH-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.09
Rot. Bonds4

About N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 111115704) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID111115704
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC NameN-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(NCC(O)c1ccc(Cl)cc1Cl)c1cccc[n+]1[O-]
InChIInChI=1S/C14H12Cl2N2O3/c15-9-4-5-10(11(16)7-9)13(19)8-17-14(20)12-3-1-2-6-18(12)21/h1-7,13,19H,8H2,(H,17,20)
InChIKeyWBSPPMCSGABIDH-UHFFFAOYSA-N
XLogP2.09
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 75364314
2-cyano-N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]benzamide
CID 111831116
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803144
3-amino-N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]pyrazine-2-carboxamide
CID 111115685
N-[2-(4-chloroanilino)-2-oxoethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60571095
1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970018
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60509719
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 71875039
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3,3-dimethylbutanamide
CID 111115633
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 86813801
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide
CID 111115700
(1R,5S)-N-[(2R)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97076704

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 111115704) is N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(NCC(O)c1ccc(Cl)cc1Cl)c1cccc[n+]1[O-].
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is WBSPPMCSGABIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c15-9-4-5-10(11(16)7-9)13(19)8-17-14(20)12-3-1-2-6-18(12)21/h1-7,13,19H,8H2,(H,17,20).
What are the key properties of N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 327.17 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 111115704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).