4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol

C12H11N2O3+ — CID 3812937

IUPAC4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(C[n+]2ccccc2)c1
InChIInChI=1S/C12H10N2O3/c15-12-5-4-11(14(16)17)8-10(12)9-13-6-2-1-3-7-13/h1-8H,9H2/p+1
InChIKeyAPFSRSHCYKAWKE-UHFFFAOYSA-O
MW231.23 g/mol
LogP1.64
Rot. Bonds3

About 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol

4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol (PubChem CID 3812937) has the molecular formula C12H11N2O3+ and a molecular weight of 231.23 g/mol. Its IUPAC name is 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
PubChem CID3812937
Molecular FormulaC12H11N2O3+
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(C[n+]2ccccc2)c1
InChIInChI=1S/C12H10N2O3/c15-12-5-4-11(14(16)17)8-10(12)9-13-6-2-1-3-7-13/h1-8H,9H2/p+1
InChIKeyAPFSRSHCYKAWKE-UHFFFAOYSA-O
XLogP1.64
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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'}

Analyze 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-(aminomethyl)-4-nitrophenol
CID 2115073
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol
CID 501130
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
1-[(2-nitrophenyl)methyl]pyridin-1-ium
CID 780786
2-[(acridin-9-ylamino)methyl]-4-nitrophenol
CID 45103228
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
1-(2-hydroxy-5-nitrophenyl)-N-phenylmethanesulfonamide
CID 57323610

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol?
The IUPAC name of 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol (CID 3812937) is 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol.
What is the SMILES notation for 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol?
The canonical SMILES for 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol is O=[N+]([O-])c1ccc(O)c(C[n+]2ccccc2)c1.
What is the InChIKey of 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol?
The InChIKey is APFSRSHCYKAWKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N2O3/c15-12-5-4-11(14(16)17)8-10(12)9-13-6-2-1-3-7-13/h1-8H,9H2/p+1.
What are the key properties of 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol?
4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol has a molecular weight of 231.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol is sourced from PubChem (CID 3812937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).