1-nitro-4-propan-2-ylbenzene

C9H11NO2 — CID 15749

IUPAC1-nitro-4-propan-2-ylbenzene
SMILESCC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
InChIKeyJXMYUMNAEKRMIP-UHFFFAOYSA-N
MW165.19 g/mol
LogP2.72
Rot. Bonds2

About 1-nitro-4-propan-2-ylbenzene

1-nitro-4-propan-2-ylbenzene (PubChem CID 15749) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-nitro-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-nitro-4-propan-2-ylbenzene
PubChem CID15749
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-nitro-4-propan-2-ylbenzene
SMILESCC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
InChIKeyJXMYUMNAEKRMIP-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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'}

Analyze 1-nitro-4-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-propan-2-ylbenzene?
The IUPAC name of 1-nitro-4-propan-2-ylbenzene (CID 15749) is 1-nitro-4-propan-2-ylbenzene.
What is the SMILES notation for 1-nitro-4-propan-2-ylbenzene?
The canonical SMILES for 1-nitro-4-propan-2-ylbenzene is CC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-propan-2-ylbenzene?
The InChIKey is JXMYUMNAEKRMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3.
What are the key properties of 1-nitro-4-propan-2-ylbenzene?
1-nitro-4-propan-2-ylbenzene has a molecular weight of 165.19 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-propan-2-ylbenzene is sourced from PubChem (CID 15749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).