[6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol

C17H20N2O5 — CID 102398682

IUPAC[6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol
SMILESO=[N+]([O-])c1ccc(CCCCOc2cc(CO)nc(CO)c2)cc1
InChIInChI=1S/C17H20N2O5/c20-11-14-9-17(10-15(12-21)18-14)24-8-2-1-3-13-4-6-16(7-5-13)19(22)23/h4-7,9-10,20-21H,1-3,8,11-12H2
InChIKeySRZYBUCZPRZYGO-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.38
Rot. Bonds9

About [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol

[6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol (PubChem CID 102398682) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol
PubChem CID102398682
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol
SMILESO=[N+]([O-])c1ccc(CCCCOc2cc(CO)nc(CO)c2)cc1
InChIInChI=1S/C17H20N2O5/c20-11-14-9-17(10-15(12-21)18-14)24-8-2-1-3-13-4-6-16(7-5-13)19(22)23/h4-7,9-10,20-21H,1-3,8,11-12H2
InChIKeySRZYBUCZPRZYGO-UHFFFAOYSA-N
XLogP2.38
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride
CID 125468079
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
5-(4-nitrophenyl)pentyl acetate
CID 101451915
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
[2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 43520060
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol?
The IUPAC name of [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol (CID 102398682) is [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol.
What is the SMILES notation for [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol?
The canonical SMILES for [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol is O=[N+]([O-])c1ccc(CCCCOc2cc(CO)nc(CO)c2)cc1.
What is the InChIKey of [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol?
The InChIKey is SRZYBUCZPRZYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-11-14-9-17(10-15(12-21)18-14)24-8-2-1-3-13-4-6-16(7-5-13)19(22)23/h4-7,9-10,20-21H,1-3,8,11-12H2.
What are the key properties of [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol?
[6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol has a molecular weight of 332.36 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol is sourced from PubChem (CID 102398682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).