(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol

C11H13NO4 — CID 104890248

IUPAC(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
SMILESC=CCOc1ccc([N+](=O)[O-])cc1[C@H](C)O
InChIInChI=1S/C11H13NO4/c1-3-6-16-11-5-4-9(12(14)15)7-10(11)8(2)13/h3-5,7-8,13H,1,6H2,2H3/t8-/m0/s1
InChIKeyGTJVRXRQTHEOPH-QMMMGPOBSA-N
MW223.23 g/mol
LogP2.21
Rot. Bonds5

About (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol

(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol (PubChem CID 104890248) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
PubChem CID104890248
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
SMILESC=CCOc1ccc([N+](=O)[O-])cc1[C@H](C)O
InChIInChI=1S/C11H13NO4/c1-3-6-16-11-5-4-9(12(14)15)7-10(11)8(2)13/h3-5,7-8,13H,1,6H2,2H3/t8-/m0/s1
InChIKeyGTJVRXRQTHEOPH-QMMMGPOBSA-N
XLogP2.21
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
CID 104929606
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
CID 104890437
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylacetamide
CID 116541811
(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487700
(2R)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487699
(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol
CID 106726363
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
CID 104890180
N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide
CID 104890441

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol?
The IUPAC name of (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol (CID 104890248) is (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol is C=CCOc1ccc([N+](=O)[O-])cc1[C@H](C)O.
What is the InChIKey of (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol?
The InChIKey is GTJVRXRQTHEOPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-6-16-11-5-4-9(12(14)15)7-10(11)8(2)13/h3-5,7-8,13H,1,6H2,2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol?
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol has a molecular weight of 223.23 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol is sourced from PubChem (CID 104890248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).