2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane

C17H24N2O7 — CID 157342719

IUPAC2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
SMILESC.C.CCc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1ccc(O)c(CO)c1
InChIInChI=1S/C8H9NO3.C7H7NO4.2CH4/c1-2-6-5-7(9(11)12)3-4-8(6)10;9-4-5-3-6(8(11)12)1-2-7(5)10;;/h3-5,10H,2H2,1H3;1-3,9-10H,4H2;2*1H4
InChIKeyBGOYZAUEELBYRR-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.93
Rot. Bonds4

About 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane

2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane (PubChem CID 157342719) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane.

Molecular Properties

Compound Name2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
PubChem CID157342719
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
SMILESC.C.CCc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1ccc(O)c(CO)c1
InChIInChI=1S/C8H9NO3.C7H7NO4.2CH4/c1-2-6-5-7(9(11)12)3-4-8(6)10;9-4-5-3-6(8(11)12)1-2-7(5)10;;/h3-5,10H,2H2,1H3;1-3,9-10H,4H2;2*1H4
InChIKeyBGOYZAUEELBYRR-UHFFFAOYSA-N
XLogP3.93
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-ethyl-5-nitrophenol
CID 18980077
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-(aminomethyl)-4-nitrophenol
CID 2115073
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
CID 71372012
2-amino-4-nitrophenol;ethanol
CID 174857010
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
(2-iodo-5-nitrophenyl)methanol
CID 118269742
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane?
The IUPAC name of 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane (CID 157342719) is 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane.
What is the SMILES notation for 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane?
The canonical SMILES for 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane is C.C.CCc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1ccc(O)c(CO)c1.
What is the InChIKey of 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane?
The InChIKey is BGOYZAUEELBYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.C7H7NO4.2CH4/c1-2-6-5-7(9(11)12)3-4-8(6)10;9-4-5-3-6(8(11)12)1-2-7(5)10;;/h3-5,10H,2H2,1H3;1-3,9-10H,4H2;2*1H4.
What are the key properties of 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane?
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane has a molecular weight of 368.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane is sourced from PubChem (CID 157342719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).