2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol

C19H17N2O4+ — CID 164740747

IUPAC2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol
SMILESC[n+]1ccc(/C=C/c2cc([N+](=O)[O-])cc(CO)c2O)c2ccccc21
InChIInChI=1S/C19H16N2O4/c1-20-9-8-13(17-4-2-3-5-18(17)20)6-7-14-10-16(21(24)25)11-15(12-22)19(14)23/h2-11,22H,12H2,1H3/p+1
InChIKeyGHYWHHYXFAPUGN-UHFFFAOYSA-O
MW337.36 g/mol
LogP2.94
Rot. Bonds4

About 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol

2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol (PubChem CID 164740747) has the molecular formula C19H17N2O4+ and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol
PubChem CID164740747
Molecular FormulaC19H17N2O4+
Molecular Weight337.36 g/mol
Exact Mass337.12
IUPAC Name2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol
SMILESC[n+]1ccc(/C=C/c2cc([N+](=O)[O-])cc(CO)c2O)c2ccccc21
InChIInChI=1S/C19H16N2O4/c1-20-9-8-13(17-4-2-3-5-18(17)20)6-7-14-10-16(21(24)25)11-15(12-22)19(14)23/h2-11,22H,12H2,1H3/p+1
InChIKeyGHYWHHYXFAPUGN-UHFFFAOYSA-O
XLogP2.94
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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

2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde
CID 4539189
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole
CID 163215981
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide
CID 134124067
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105
(2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride
CID 141286330
1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 53315592
butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174658800
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
CID 53315270
2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174647077
1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
CID 54157738

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol?
The IUPAC name of 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol (CID 164740747) is 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol?
The canonical SMILES for 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol is C[n+]1ccc(/C=C/c2cc([N+](=O)[O-])cc(CO)c2O)c2ccccc21.
What is the InChIKey of 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol?
The InChIKey is GHYWHHYXFAPUGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N2O4/c1-20-9-8-13(17-4-2-3-5-18(17)20)6-7-14-10-16(21(24)25)11-15(12-22)19(14)23/h2-11,22H,12H2,1H3/p+1.
What are the key properties of 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol?
2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol has a molecular weight of 337.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol is sourced from PubChem (CID 164740747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).