2-(4-nitrophenyl)propan-2-ol

C9H11NO3 — CID 597077

IUPAC2-(4-nitrophenyl)propan-2-ol
SMILESCC(C)(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3/c1-9(2,11)7-3-5-8(6-4-7)10(12)13/h3-6,11H,1-2H3
InChIKeyBCERWYLBCDENFU-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.82
Rot. Bonds2

About 2-(4-nitrophenyl)propan-2-ol

2-(4-nitrophenyl)propan-2-ol (PubChem CID 597077) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(4-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name2-(4-nitrophenyl)propan-2-ol
PubChem CID597077
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(4-nitrophenyl)propan-2-ol
SMILESCC(C)(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3/c1-9(2,11)7-3-5-8(6-4-7)10(12)13/h3-6,11H,1-2H3
InChIKeyBCERWYLBCDENFU-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
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 2-(4-nitrophenyl)propan-2-ol?
The IUPAC name of 2-(4-nitrophenyl)propan-2-ol (CID 597077) is 2-(4-nitrophenyl)propan-2-ol.
What is the SMILES notation for 2-(4-nitrophenyl)propan-2-ol?
The canonical SMILES for 2-(4-nitrophenyl)propan-2-ol is CC(C)(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)propan-2-ol?
The InChIKey is BCERWYLBCDENFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-9(2,11)7-3-5-8(6-4-7)10(12)13/h3-6,11H,1-2H3.
What are the key properties of 2-(4-nitrophenyl)propan-2-ol?
2-(4-nitrophenyl)propan-2-ol has a molecular weight of 181.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)propan-2-ol is sourced from PubChem (CID 597077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).