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

C11H15NO4 — CID 100982844

IUPAC4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol
SMILESCC[C@H](C[N+](=O)[O-])c1cc(OC)ccc1O
InChIInChI=1S/C11H15NO4/c1-3-8(7-12(14)15)10-6-9(16-2)4-5-11(10)13/h4-6,8,13H,3,7H2,1-2H3/t8-/m1/s1
InChIKeyMKXGVDKRXFIWFZ-MRVPVSSYSA-N
MW225.24 g/mol
LogP2.17
Rot. Bonds5

About 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol

4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol (PubChem CID 100982844) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol
PubChem CID100982844
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol
SMILESCC[C@H](C[N+](=O)[O-])c1cc(OC)ccc1O
InChIInChI=1S/C11H15NO4/c1-3-8(7-12(14)15)10-6-9(16-2)4-5-11(10)13/h4-6,8,13H,3,7H2,1-2H3/t8-/m1/s1
InChIKeyMKXGVDKRXFIWFZ-MRVPVSSYSA-N
XLogP2.17
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol
CID 104980961
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
CID 171261862
2-[ethoxy(methoxy)methyl]-4-methoxy-1-nitrobenzene
CID 145139314
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-methoxyphenol
CID 171192137
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171240573
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol?
The IUPAC name of 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol (CID 100982844) is 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol.
What is the SMILES notation for 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol?
The canonical SMILES for 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol is CC[C@H](C[N+](=O)[O-])c1cc(OC)ccc1O.
What is the InChIKey of 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol?
The InChIKey is MKXGVDKRXFIWFZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-8(7-12(14)15)10-6-9(16-2)4-5-11(10)13/h4-6,8,13H,3,7H2,1-2H3/t8-/m1/s1.
What are the key properties of 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol?
4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol has a molecular weight of 225.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol is sourced from PubChem (CID 100982844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).