2-(2-nitropropan-2-yl)aniline

C9H12N2O2 — CID 88732473

IUPAC2-(2-nitropropan-2-yl)aniline
SMILESCC(C)(c1ccccc1N)[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-9(2,11(12)13)7-5-3-4-6-8(7)10/h3-6H,10H2,1-2H3
InChIKeyLOXPROYUXDJQII-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.78
Rot. Bonds2

About 2-(2-nitropropan-2-yl)aniline

2-(2-nitropropan-2-yl)aniline (PubChem CID 88732473) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(2-nitropropan-2-yl)aniline.

Molecular Properties

Compound Name2-(2-nitropropan-2-yl)aniline
PubChem CID88732473
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(2-nitropropan-2-yl)aniline
SMILESCC(C)(c1ccccc1N)[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-9(2,11(12)13)7-5-3-4-6-8(7)10/h3-6H,10H2,1-2H3
InChIKeyLOXPROYUXDJQII-UHFFFAOYSA-N
XLogP1.78
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-nitropropan-2-yl)aniline?
The IUPAC name of 2-(2-nitropropan-2-yl)aniline (CID 88732473) is 2-(2-nitropropan-2-yl)aniline.
What is the SMILES notation for 2-(2-nitropropan-2-yl)aniline?
The canonical SMILES for 2-(2-nitropropan-2-yl)aniline is CC(C)(c1ccccc1N)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitropropan-2-yl)aniline?
The InChIKey is LOXPROYUXDJQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(2,11(12)13)7-5-3-4-6-8(7)10/h3-6H,10H2,1-2H3.
What are the key properties of 2-(2-nitropropan-2-yl)aniline?
2-(2-nitropropan-2-yl)aniline has a molecular weight of 180.21 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitropropan-2-yl)aniline is sourced from PubChem (CID 88732473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).