2-[(2S)-1-nitrobutan-2-yl]phenol

C10H13NO3 — CID 100982834

IUPAC2-[(2S)-1-nitrobutan-2-yl]phenol
SMILESCC[C@H](C[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C10H13NO3/c1-2-8(7-11(13)14)9-5-3-4-6-10(9)12/h3-6,8,12H,2,7H2,1H3/t8-/m1/s1
InChIKeyLQXBOYSOIMQIFT-MRVPVSSYSA-N
MW195.22 g/mol
LogP2.16
Rot. Bonds4

About 2-[(2S)-1-nitrobutan-2-yl]phenol

2-[(2S)-1-nitrobutan-2-yl]phenol (PubChem CID 100982834) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(2S)-1-nitrobutan-2-yl]phenol.

Molecular Properties

Compound Name2-[(2S)-1-nitrobutan-2-yl]phenol
PubChem CID100982834
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-[(2S)-1-nitrobutan-2-yl]phenol
SMILESCC[C@H](C[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C10H13NO3/c1-2-8(7-11(13)14)9-5-3-4-6-10(9)12/h3-6,8,12H,2,7H2,1H3/t8-/m1/s1
InChIKeyLQXBOYSOIMQIFT-MRVPVSSYSA-N
XLogP2.16
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.16
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

4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982844
2-[(1S)-2-nitro-1-phenylethyl]phenol
CID 132503470
ethyl (3R)-3-(2-hydroxyphenyl)pentanoate
CID 134944349
2-nitro-6-pentan-3-ylphenol
CID 528951
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
2-butan-2-ylphenol;formaldehyde
CID 66765994
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate
CID 18383983
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
CID 15940431

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-nitrobutan-2-yl]phenol?
The IUPAC name of 2-[(2S)-1-nitrobutan-2-yl]phenol (CID 100982834) is 2-[(2S)-1-nitrobutan-2-yl]phenol.
What is the SMILES notation for 2-[(2S)-1-nitrobutan-2-yl]phenol?
The canonical SMILES for 2-[(2S)-1-nitrobutan-2-yl]phenol is CC[C@H](C[N+](=O)[O-])c1ccccc1O.
What is the InChIKey of 2-[(2S)-1-nitrobutan-2-yl]phenol?
The InChIKey is LQXBOYSOIMQIFT-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-8(7-11(13)14)9-5-3-4-6-10(9)12/h3-6,8,12H,2,7H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(2S)-1-nitrobutan-2-yl]phenol?
2-[(2S)-1-nitrobutan-2-yl]phenol has a molecular weight of 195.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-nitrobutan-2-yl]phenol is sourced from PubChem (CID 100982834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).