4-nitrobenzonitrile

C7H4N2O2 — CID 12090

IUPAC4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
InChIKeyNKJIFDNZPGLLSH-UHFFFAOYSA-N
MW148.12 g/mol
LogP1.47
Rot. Bonds1

About 4-nitrobenzonitrile

4-nitrobenzonitrile (PubChem CID 12090) has the molecular formula C7H4N2O2 and a molecular weight of 148.12 g/mol. Its IUPAC name is 4-nitrobenzonitrile.

Molecular Properties

Compound Name4-nitrobenzonitrile
PubChem CID12090
Molecular FormulaC7H4N2O2
Molecular Weight148.12 g/mol
Exact Mass148.03
IUPAC Name4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
InChIKeyNKJIFDNZPGLLSH-UHFFFAOYSA-N
XLogP1.47
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-nitrobenzonitrile?
The IUPAC name of 4-nitrobenzonitrile (CID 12090) is 4-nitrobenzonitrile.
What is the SMILES notation for 4-nitrobenzonitrile?
The canonical SMILES for 4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitrobenzonitrile?
The InChIKey is NKJIFDNZPGLLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H.
What are the key properties of 4-nitrobenzonitrile?
4-nitrobenzonitrile has a molecular weight of 148.12 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzonitrile is sourced from PubChem (CID 12090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).