(4-hydroxy-3-nitrophenyl)-trimethylazanium chloride

C9H13ClN2O3 — CID 171384010

IUPAC(4-hydroxy-3-nitrophenyl)-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C9H12N2O3.ClH/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;/h4-6H,1-3H3;1H
InChIKeyJULBDXYPZWIXSW-UHFFFAOYSA-N
MW232.67 g/mol
LogP-1.50
Rot. Bonds2

About (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride

(4-hydroxy-3-nitrophenyl)-trimethylazanium chloride (PubChem CID 171384010) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(4-hydroxy-3-nitrophenyl)-trimethylazanium chloride
PubChem CID171384010
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name(4-hydroxy-3-nitrophenyl)-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C9H12N2O3.ClH/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;/h4-6H,1-3H3;1H
InChIKeyJULBDXYPZWIXSW-UHFFFAOYSA-N
XLogP-1.50
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,4-Dinitrophenol
CID 1493
Picric Acid
CID 6954
2-Amino-4-Nitrophenol
CID 3613389
Picramic Acid
CID 4921319
4-Amino-2-Nitrophenol
CID 3417419
2,6-Dinitrophenol
CID 11312
N-(4-Hydroxy-3-nitrophenyl)acetamide
CID 3322389
2-Hydroxyethyl picramic acid
CID 5463814
Acetamide, N-(2-hydroxy-5-nitrophenyl)-
CID 3292867
N-(2-hydroxy-5-nitrophenyl)butanamide
CID 3599768
2-methoxy-N,N-dimethyl-5-nitroaniline
CID 347773
2,4-Dinitrophenol methyl ether
CID 117771308

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride?
The IUPAC name of (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride (CID 171384010) is (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride.
What is the SMILES notation for (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride?
The canonical SMILES for (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride is C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride?
The InChIKey is JULBDXYPZWIXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.ClH/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;/h4-6H,1-3H3;1H.
What are the key properties of (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride?
(4-hydroxy-3-nitrophenyl)-trimethylazanium chloride has a molecular weight of 232.67 g/mol, XLogP of -1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-nitrophenyl)-trimethylazanium chloride is sourced from PubChem (CID 171384010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).