1-(4-methyl-3-nitrophenyl)ethanol

C9H11NO3 — CID 43498322

IUPAC1-(4-methyl-3-nitrophenyl)ethanol
SMILESCc1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5,7,11H,1-2H3
InChIKeyAFEJLWMIIDXXMN-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.96
Rot. Bonds2

About 1-(4-methyl-3-nitrophenyl)ethanol

1-(4-methyl-3-nitrophenyl)ethanol (PubChem CID 43498322) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)ethanol
PubChem CID43498322
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-(4-methyl-3-nitrophenyl)ethanol
SMILESCc1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5,7,11H,1-2H3
InChIKeyAFEJLWMIIDXXMN-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)ethanol?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)ethanol (CID 43498322) is 1-(4-methyl-3-nitrophenyl)ethanol.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)ethanol?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)ethanol is Cc1ccc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)ethanol?
The InChIKey is AFEJLWMIIDXXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5,7,11H,1-2H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)ethanol?
1-(4-methyl-3-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 1-(4-methyl-3-nitrophenyl)ethanol is sourced from PubChem (CID 43498322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).