2-acetyl-4-amino-3-ethoxybenzonitrile

C11H12N2O2 — CID 170995783

IUPAC2-acetyl-4-amino-3-ethoxybenzonitrile
SMILESCCOc1c(N)ccc(C#N)c1C(C)=O
InChIInChI=1S/C11H12N2O2/c1-3-15-11-9(13)5-4-8(6-12)10(11)7(2)14/h4-5H,3,13H2,1-2H3
InChIKeyYWCWZYLWEZNEHA-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.74
Rot. Bonds3

About 2-acetyl-4-amino-3-ethoxybenzonitrile

2-acetyl-4-amino-3-ethoxybenzonitrile (PubChem CID 170995783) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-acetyl-4-amino-3-ethoxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-amino-3-ethoxybenzonitrile
PubChem CID170995783
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-acetyl-4-amino-3-ethoxybenzonitrile
SMILESCCOc1c(N)ccc(C#N)c1C(C)=O
InChIInChI=1S/C11H12N2O2/c1-3-15-11-9(13)5-4-8(6-12)10(11)7(2)14/h4-5H,3,13H2,1-2H3
InChIKeyYWCWZYLWEZNEHA-UHFFFAOYSA-N
XLogP1.74
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
2-acetyl-4-amino-3-methylbenzonitrile
CID 171013379
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
ethyl 2-amino-6-cyanobenzoate
CID 91873808
2-acetyl-3-chloro-5-ethoxybenzonitrile
CID 171001379
ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
3-acetyl-2-ethoxy-5-formylbenzonitrile
CID 171031026
ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-amino-3-ethoxybenzonitrile?
The IUPAC name of 2-acetyl-4-amino-3-ethoxybenzonitrile (CID 170995783) is 2-acetyl-4-amino-3-ethoxybenzonitrile.
What is the SMILES notation for 2-acetyl-4-amino-3-ethoxybenzonitrile?
The canonical SMILES for 2-acetyl-4-amino-3-ethoxybenzonitrile is CCOc1c(N)ccc(C#N)c1C(C)=O.
What is the InChIKey of 2-acetyl-4-amino-3-ethoxybenzonitrile?
The InChIKey is YWCWZYLWEZNEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-15-11-9(13)5-4-8(6-12)10(11)7(2)14/h4-5H,3,13H2,1-2H3.
What are the key properties of 2-acetyl-4-amino-3-ethoxybenzonitrile?
2-acetyl-4-amino-3-ethoxybenzonitrile has a molecular weight of 204.23 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-amino-3-ethoxybenzonitrile is sourced from PubChem (CID 170995783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).