4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol

C12H10N2O4S — CID 501130

IUPAC4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C12H10N2O4S/c15-11-5-4-10(14(17)18)7-9(11)8-19-12-3-1-2-6-13(12)16/h1-7,15H,8H2
InChIKeyMMKYTJCXHNCRMU-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.23
Rot. Bonds4

About 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol

4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol (PubChem CID 501130) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol
PubChem CID501130
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C12H10N2O4S/c15-11-5-4-10(14(17)18)7-9(11)8-19-12-3-1-2-6-13(12)16/h1-7,15H,8H2
InChIKeyMMKYTJCXHNCRMU-UHFFFAOYSA-N
XLogP2.23
TPSA90.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
CID 3812937
2-(aminomethyl)-4-nitrophenol
CID 2115073
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673436
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
iron(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dinitrate
CID 173430074
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
1-(2-hydroxy-5-nitrophenyl)-N-phenylmethanesulfonamide
CID 57323610
phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
CID 136825589
2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol
CID 1467951

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol?
The IUPAC name of 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol (CID 501130) is 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol.
What is the SMILES notation for 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol?
The canonical SMILES for 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol is O=[N+]([O-])c1ccc(O)c(CSc2cccc[n+]2[O-])c1.
What is the InChIKey of 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol?
The InChIKey is MMKYTJCXHNCRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-11-5-4-10(14(17)18)7-9(11)8-19-12-3-1-2-6-13(12)16/h1-7,15H,8H2.
What are the key properties of 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol?
4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol has a molecular weight of 278.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol is sourced from PubChem (CID 501130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).