1-nitropropylbenzene

C9H11NO2 — CID 21349

IUPAC1-nitropropylbenzene
SMILESCCC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyALWXETURCOIGIZ-UHFFFAOYSA-N
MW165.19 g/mol
LogP2.41
Rot. Bonds3

About 1-nitropropylbenzene

1-nitropropylbenzene (PubChem CID 21349) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-nitropropylbenzene.

Molecular Properties

Compound Name1-nitropropylbenzene
PubChem CID21349
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-nitropropylbenzene
SMILESCCC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyALWXETURCOIGIZ-UHFFFAOYSA-N
XLogP2.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 52.41
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 1-nitropropylbenzene?
The IUPAC name of 1-nitropropylbenzene (CID 21349) is 1-nitropropylbenzene.
What is the SMILES notation for 1-nitropropylbenzene?
The canonical SMILES for 1-nitropropylbenzene is CCC(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-nitropropylbenzene?
The InChIKey is ALWXETURCOIGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of 1-nitropropylbenzene?
1-nitropropylbenzene has a molecular weight of 165.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropropylbenzene is sourced from PubChem (CID 21349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).