2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol

C18H25NO4 — CID 169081145

IUPAC2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol
SMILESCCCCCCC#Cc1ccc([N+](=O)[O-])c(C(C)OCCO)c1
InChIInChI=1S/C18H25NO4/c1-3-4-5-6-7-8-9-16-10-11-18(19(21)22)17(14-16)15(2)23-13-12-20/h10-11,14-15,20H,3-7,12-13H2,1-2H3
InChIKeyUIQDWDUHZCPCNS-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.99
Rot. Bonds9

About 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol

2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol (PubChem CID 169081145) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol.

Molecular Properties

Compound Name2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol
PubChem CID169081145
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol
SMILESCCCCCCC#Cc1ccc([N+](=O)[O-])c(C(C)OCCO)c1
InChIInChI=1S/C18H25NO4/c1-3-4-5-6-7-8-9-16-10-11-18(19(21)22)17(14-16)15(2)23-13-12-20/h10-11,14-15,20H,3-7,12-13H2,1-2H3
InChIKeyUIQDWDUHZCPCNS-UHFFFAOYSA-N
XLogP3.99
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane
CID 176808515
1-(2-nitro-5-oct-1-ynylphenyl)ethanone
CID 169081144
2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
CID 66988863
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
3-butoxy-3-(2-nitrophenyl)propan-1-ol
CID 67900495
2-[1-(2-hydroxyethoxy)pentadec-2-ynoxy]ethanol
CID 15003147
5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
CID 169485357
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol?
The IUPAC name of 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol (CID 169081145) is 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol.
What is the SMILES notation for 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol?
The canonical SMILES for 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol is CCCCCCC#Cc1ccc([N+](=O)[O-])c(C(C)OCCO)c1.
What is the InChIKey of 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol?
The InChIKey is UIQDWDUHZCPCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-4-5-6-7-8-9-16-10-11-18(19(21)22)17(14-16)15(2)23-13-12-20/h10-11,14-15,20H,3-7,12-13H2,1-2H3.
What are the key properties of 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol?
2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol has a molecular weight of 319.40 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol is sourced from PubChem (CID 169081145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).