3-amino-4-ethoxybenzonitrile

C9H10N2O — CID 43518208

IUPAC3-amino-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)cc1N
InChIInChI=1S/C9H10N2O/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5H,2,11H2,1H3
InChIKeyDVPQVOPYTZSSMA-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.54
Rot. Bonds2

About 3-amino-4-ethoxybenzonitrile

3-amino-4-ethoxybenzonitrile (PubChem CID 43518208) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-amino-4-ethoxybenzonitrile.

Molecular Properties

Compound Name3-amino-4-ethoxybenzonitrile
PubChem CID43518208
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name3-amino-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)cc1N
InChIInChI=1S/C9H10N2O/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5H,2,11H2,1H3
InChIKeyDVPQVOPYTZSSMA-UHFFFAOYSA-N
XLogP1.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethoxybenzonitrile?
The IUPAC name of 3-amino-4-ethoxybenzonitrile (CID 43518208) is 3-amino-4-ethoxybenzonitrile.
What is the SMILES notation for 3-amino-4-ethoxybenzonitrile?
The canonical SMILES for 3-amino-4-ethoxybenzonitrile is CCOc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-ethoxybenzonitrile?
The InChIKey is DVPQVOPYTZSSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5H,2,11H2,1H3.
What are the key properties of 3-amino-4-ethoxybenzonitrile?
3-amino-4-ethoxybenzonitrile has a molecular weight of 162.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethoxybenzonitrile is sourced from PubChem (CID 43518208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).