2-[(1S)-2-nitro-1-phenylethyl]phenol

C14H13NO3 — CID 132503470

IUPAC2-[(1S)-2-nitro-1-phenylethyl]phenol
SMILESO=[N+]([O-])C[C@@H](c1ccccc1)c1ccccc1O
InChIInChI=1S/C14H13NO3/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-9,13,16H,10H2/t13-/m0/s1
InChIKeyZYKSKINIVRVSIV-ZDUSSCGKSA-N
MW243.26 g/mol
LogP2.80
Rot. Bonds4

About 2-[(1S)-2-nitro-1-phenylethyl]phenol

2-[(1S)-2-nitro-1-phenylethyl]phenol (PubChem CID 132503470) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[(1S)-2-nitro-1-phenylethyl]phenol.

Molecular Properties

Compound Name2-[(1S)-2-nitro-1-phenylethyl]phenol
PubChem CID132503470
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-[(1S)-2-nitro-1-phenylethyl]phenol
SMILESO=[N+]([O-])C[C@@H](c1ccccc1)c1ccccc1O
InChIInChI=1S/C14H13NO3/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-9,13,16H,10H2/t13-/m0/s1
InChIKeyZYKSKINIVRVSIV-ZDUSSCGKSA-N
XLogP2.80
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitro-1-phenylethyl)benzene
CID 11521460
[2-[(1R)-2-nitro-1-phenylethyl]phenyl]methanol
CID 71367990
2-[3-(2-hydroxyphenyl)-1,3-diphenylpropyl]phenol
CID 151789465
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene
CID 10064288
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol
CID 132503468
3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one
CID 131872991
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-nitro-1-phenylethyl]phenol?
The IUPAC name of 2-[(1S)-2-nitro-1-phenylethyl]phenol (CID 132503470) is 2-[(1S)-2-nitro-1-phenylethyl]phenol.
What is the SMILES notation for 2-[(1S)-2-nitro-1-phenylethyl]phenol?
The canonical SMILES for 2-[(1S)-2-nitro-1-phenylethyl]phenol is O=[N+]([O-])C[C@@H](c1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[(1S)-2-nitro-1-phenylethyl]phenol?
The InChIKey is ZYKSKINIVRVSIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13NO3/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-9,13,16H,10H2/t13-/m0/s1.
What are the key properties of 2-[(1S)-2-nitro-1-phenylethyl]phenol?
2-[(1S)-2-nitro-1-phenylethyl]phenol has a molecular weight of 243.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-nitro-1-phenylethyl]phenol is sourced from PubChem (CID 132503470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).