3-nitropropylbenzene

C9H11NO2 — CID 562333

IUPAC3-nitropropylbenzene
SMILESO=[N+]([O-])CCCc1ccccc1
InChIInChI=1S/C9H11NO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyZROLMSLMPMSLRM-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.90
Rot. Bonds4

About 3-nitropropylbenzene

3-nitropropylbenzene (PubChem CID 562333) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-nitropropylbenzene.

Molecular Properties

Compound Name3-nitropropylbenzene
PubChem CID562333
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-nitropropylbenzene
SMILESO=[N+]([O-])CCCc1ccccc1
InChIInChI=1S/C9H11NO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyZROLMSLMPMSLRM-UHFFFAOYSA-N
XLogP1.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.90
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 3-nitropropylbenzene 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 3-nitropropylbenzene?
The IUPAC name of 3-nitropropylbenzene (CID 562333) is 3-nitropropylbenzene.
What is the SMILES notation for 3-nitropropylbenzene?
The canonical SMILES for 3-nitropropylbenzene is O=[N+]([O-])CCCc1ccccc1.
What is the InChIKey of 3-nitropropylbenzene?
The InChIKey is ZROLMSLMPMSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-nitropropylbenzene?
3-nitropropylbenzene has a molecular weight of 165.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitropropylbenzene is sourced from PubChem (CID 562333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).