2-amino-4,5-diethoxybenzonitrile

C11H14N2O2 — CID 1381991

IUPAC2-amino-4,5-diethoxybenzonitrile
SMILESCCOc1cc(N)c(C#N)cc1OCC
InChIInChI=1S/C11H14N2O2/c1-3-14-10-5-8(7-12)9(13)6-11(10)15-4-2/h5-6H,3-4,13H2,1-2H3
InChIKeyRSBNAILPKCDZBJ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.94
Rot. Bonds4

About 2-amino-4,5-diethoxybenzonitrile

2-amino-4,5-diethoxybenzonitrile (PubChem CID 1381991) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-amino-4,5-diethoxybenzonitrile.

Molecular Properties

Compound Name2-amino-4,5-diethoxybenzonitrile
PubChem CID1381991
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name2-amino-4,5-diethoxybenzonitrile
SMILESCCOc1cc(N)c(C#N)cc1OCC
InChIInChI=1S/C11H14N2O2/c1-3-14-10-5-8(7-12)9(13)6-11(10)15-4-2/h5-6H,3-4,13H2,1-2H3
InChIKeyRSBNAILPKCDZBJ-UHFFFAOYSA-N
XLogP1.94
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-diethoxybenzonitrile?
The IUPAC name of 2-amino-4,5-diethoxybenzonitrile (CID 1381991) is 2-amino-4,5-diethoxybenzonitrile.
What is the SMILES notation for 2-amino-4,5-diethoxybenzonitrile?
The canonical SMILES for 2-amino-4,5-diethoxybenzonitrile is CCOc1cc(N)c(C#N)cc1OCC.
What is the InChIKey of 2-amino-4,5-diethoxybenzonitrile?
The InChIKey is RSBNAILPKCDZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-3-14-10-5-8(7-12)9(13)6-11(10)15-4-2/h5-6H,3-4,13H2,1-2H3.
What are the key properties of 2-amino-4,5-diethoxybenzonitrile?
2-amino-4,5-diethoxybenzonitrile has a molecular weight of 206.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-diethoxybenzonitrile is sourced from PubChem (CID 1381991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).