2-nitropropan-2-ylbenzene

C9H11NO2 — CID 3605709

IUPAC2-nitropropan-2-ylbenzene
SMILESCC(C)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2/c1-9(2,10(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyTVVMCHGYOZAXES-UHFFFAOYSA-N
MW165.19 g/mol
LogP2.20
Rot. Bonds2

About 2-nitropropan-2-ylbenzene

2-nitropropan-2-ylbenzene (PubChem CID 3605709) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-nitropropan-2-ylbenzene.

Molecular Properties

Compound Name2-nitropropan-2-ylbenzene
PubChem CID3605709
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-nitropropan-2-ylbenzene
SMILESCC(C)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2/c1-9(2,10(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyTVVMCHGYOZAXES-UHFFFAOYSA-N
XLogP2.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-nitropropan-2-ylbenzene?
The IUPAC name of 2-nitropropan-2-ylbenzene (CID 3605709) is 2-nitropropan-2-ylbenzene.
What is the SMILES notation for 2-nitropropan-2-ylbenzene?
The canonical SMILES for 2-nitropropan-2-ylbenzene is CC(C)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitropropan-2-ylbenzene?
The InChIKey is TVVMCHGYOZAXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-9(2,10(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 2-nitropropan-2-ylbenzene?
2-nitropropan-2-ylbenzene has a molecular weight of 165.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropropan-2-ylbenzene is sourced from PubChem (CID 3605709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).