2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane

C11H17NO4 — CID 146240647

IUPAC2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
SMILESC.O=[N+]([O-])c1cc(CCO)ccc1CCO
InChIInChI=1S/C10H13NO4.CH4/c12-5-3-8-1-2-9(4-6-13)10(7-8)11(14)15;/h1-2,7,12-13H,3-6H2;1H4
InChIKeyDZMIWQSENXGHOC-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.30
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane

2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane (PubChem CID 146240647) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
PubChem CID146240647
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
SMILESC.O=[N+]([O-])c1cc(CCO)ccc1CCO
InChIInChI=1S/C10H13NO4.CH4/c12-5-3-8-1-2-9(4-6-13)10(7-8)11(14)15;/h1-2,7,12-13H,3-6H2;1H4
InChIKeyDZMIWQSENXGHOC-UHFFFAOYSA-N
XLogP1.30
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(bromomethyl)-2-nitrophenyl]ethanol
CID 68828100
hydrazine;3-[4-(2-hydroxyethyl)-2-nitrophenyl]propane-1,2-diol
CID 19851147
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
2-nitro-1,4-bis(nitromethyl)benzene
CID 20531411
azane;2-(2-hydroxyethyl)-5-nitrophenol
CID 19911095
4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide
CID 111612092
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
2-amino-6-(2-hydroxyethyl)-3-nitrophenol
CID 67031897
tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
2-(4-bromo-5-fluoro-2-nitrophenyl)ethanol
CID 156503052

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane?
The IUPAC name of 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane (CID 146240647) is 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane is C.O=[N+]([O-])c1cc(CCO)ccc1CCO.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane?
The InChIKey is DZMIWQSENXGHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.CH4/c12-5-3-8-1-2-9(4-6-13)10(7-8)11(14)15;/h1-2,7,12-13H,3-6H2;1H4.
What are the key properties of 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane?
2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane has a molecular weight of 227.26 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane is sourced from PubChem (CID 146240647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).