4-(ethylamino)-3-nitrobenzonitrile

C9H9N3O2 — CID 3118070

IUPAC4-(ethylamino)-3-nitrobenzonitrile
SMILESCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c1-2-11-8-4-3-7(6-10)5-9(8)12(13)14/h3-5,11H,2H2,1H3
InChIKeyQIOBDXXEMGRNQX-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.90
Rot. Bonds3

About 4-(ethylamino)-3-nitrobenzonitrile

4-(ethylamino)-3-nitrobenzonitrile (PubChem CID 3118070) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-(ethylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(ethylamino)-3-nitrobenzonitrile
PubChem CID3118070
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name4-(ethylamino)-3-nitrobenzonitrile
SMILESCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c1-2-11-8-4-3-7(6-10)5-9(8)12(13)14/h3-5,11H,2H2,1H3
InChIKeyQIOBDXXEMGRNQX-UHFFFAOYSA-N
XLogP1.90
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(ethylamino)-3-nitrobenzonitrile?
The IUPAC name of 4-(ethylamino)-3-nitrobenzonitrile (CID 3118070) is 4-(ethylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(ethylamino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(ethylamino)-3-nitrobenzonitrile is CCNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-3-nitrobenzonitrile?
The InChIKey is QIOBDXXEMGRNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-11-8-4-3-7(6-10)5-9(8)12(13)14/h3-5,11H,2H2,1H3.
What are the key properties of 4-(ethylamino)-3-nitrobenzonitrile?
4-(ethylamino)-3-nitrobenzonitrile has a molecular weight of 191.19 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 3118070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).