2-(N-ethylanilino)-5-formylbenzonitrile

C16H14N2O — CID 114063228

IUPAC2-(N-ethylanilino)-5-formylbenzonitrile
SMILESCCN(c1ccccc1)c1ccc(C=O)cc1C#N
InChIInChI=1S/C16H14N2O/c1-2-18(15-6-4-3-5-7-15)16-9-8-13(12-19)10-14(16)11-17/h3-10,12H,2H2,1H3
InChIKeyPRQYJUJAYAUTNS-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.53
Rot. Bonds4

About 2-(N-ethylanilino)-5-formylbenzonitrile

2-(N-ethylanilino)-5-formylbenzonitrile (PubChem CID 114063228) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(N-ethylanilino)-5-formylbenzonitrile.

Molecular Properties

Compound Name2-(N-ethylanilino)-5-formylbenzonitrile
PubChem CID114063228
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-(N-ethylanilino)-5-formylbenzonitrile
SMILESCCN(c1ccccc1)c1ccc(C=O)cc1C#N
InChIInChI=1S/C16H14N2O/c1-2-18(15-6-4-3-5-7-15)16-9-8-13(12-19)10-14(16)11-17/h3-10,12H,2H2,1H3
InChIKeyPRQYJUJAYAUTNS-UHFFFAOYSA-N
XLogP3.53
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethylanilino)-5-formylbenzonitrile?
The IUPAC name of 2-(N-ethylanilino)-5-formylbenzonitrile (CID 114063228) is 2-(N-ethylanilino)-5-formylbenzonitrile.
What is the SMILES notation for 2-(N-ethylanilino)-5-formylbenzonitrile?
The canonical SMILES for 2-(N-ethylanilino)-5-formylbenzonitrile is CCN(c1ccccc1)c1ccc(C=O)cc1C#N.
What is the InChIKey of 2-(N-ethylanilino)-5-formylbenzonitrile?
The InChIKey is PRQYJUJAYAUTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-18(15-6-4-3-5-7-15)16-9-8-13(12-19)10-14(16)11-17/h3-10,12H,2H2,1H3.
What are the key properties of 2-(N-ethylanilino)-5-formylbenzonitrile?
2-(N-ethylanilino)-5-formylbenzonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethylanilino)-5-formylbenzonitrile is sourced from PubChem (CID 114063228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).