1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol

C17H20N2O6 — CID 87950417

IUPAC1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
SMILESCC(O)c1ccc([N+](=O)[O-])cc1.CCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3.C8H9NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13;1-6(10)7-2-4-8(5-3-7)9(11)12/h3-6,9,11H,2H2,1H3;2-6,10H,1H3
InChIKeyLLHXEQSVWWNCGI-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.69
Rot. Bonds5

About 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol

1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol (PubChem CID 87950417) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
PubChem CID87950417
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
SMILESCC(O)c1ccc([N+](=O)[O-])cc1.CCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3.C8H9NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13;1-6(10)7-2-4-8(5-3-7)9(11)12/h3-6,9,11H,2H2,1H3;2-6,10H,1H3
InChIKeyLLHXEQSVWWNCGI-UHFFFAOYSA-N
XLogP3.69
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
CID 6918909
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
bis(4-nitrophenyl)methanol
CID 12768612
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol?
The IUPAC name of 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol (CID 87950417) is 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol.
What is the SMILES notation for 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol?
The canonical SMILES for 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol is CC(O)c1ccc([N+](=O)[O-])cc1.CCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol?
The InChIKey is LLHXEQSVWWNCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C8H9NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13;1-6(10)7-2-4-8(5-3-7)9(11)12/h3-6,9,11H,2H2,1H3;2-6,10H,1H3.
What are the key properties of 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol?
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol has a molecular weight of 348.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 87950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).