(1S)-1-(4-methyl-2-nitrophenyl)ethanol

C9H11NO3 — CID 155352153

IUPAC(1S)-1-(4-methyl-2-nitrophenyl)ethanol
SMILESCc1ccc([C@H](C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3/c1-6-3-4-8(7(2)11)9(5-6)10(12)13/h3-5,7,11H,1-2H3/t7-/m0/s1
InChIKeyJYCFAGYXUBTXPD-ZETCQYMHSA-N
MW181.19 g/mol
LogP1.96
Rot. Bonds2

About (1S)-1-(4-methyl-2-nitrophenyl)ethanol

(1S)-1-(4-methyl-2-nitrophenyl)ethanol (PubChem CID 155352153) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (1S)-1-(4-methyl-2-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-methyl-2-nitrophenyl)ethanol
PubChem CID155352153
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(1S)-1-(4-methyl-2-nitrophenyl)ethanol
SMILESCc1ccc([C@H](C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3/c1-6-3-4-8(7(2)11)9(5-6)10(12)13/h3-5,7,11H,1-2H3/t7-/m0/s1
InChIKeyJYCFAGYXUBTXPD-ZETCQYMHSA-N
XLogP1.96
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.96
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

(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
1-[5-(4-methylphenyl)-2-nitrophenyl]ethanol
CID 177352423
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
CID 63202680
4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol
CID 121371654
(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 63374737
(1R)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 78941825
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methyl-2-nitrophenyl)ethanol?
The IUPAC name of (1S)-1-(4-methyl-2-nitrophenyl)ethanol (CID 155352153) is (1S)-1-(4-methyl-2-nitrophenyl)ethanol.
What is the SMILES notation for (1S)-1-(4-methyl-2-nitrophenyl)ethanol?
The canonical SMILES for (1S)-1-(4-methyl-2-nitrophenyl)ethanol is Cc1ccc([C@H](C)O)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-(4-methyl-2-nitrophenyl)ethanol?
The InChIKey is JYCFAGYXUBTXPD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-3-4-8(7(2)11)9(5-6)10(12)13/h3-5,7,11H,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-(4-methyl-2-nitrophenyl)ethanol?
(1S)-1-(4-methyl-2-nitrophenyl)ethanol has a molecular weight of 181.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methyl-2-nitrophenyl)ethanol is sourced from PubChem (CID 155352153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).