6-acetyl-3-amino-2-ethoxybenzonitrile

C11H12N2O2 — CID 170995806

IUPAC6-acetyl-3-amino-2-ethoxybenzonitrile
SMILESCCOc1c(N)ccc(C(C)=O)c1C#N
InChIInChI=1S/C11H12N2O2/c1-3-15-11-9(6-12)8(7(2)14)4-5-10(11)13/h4-5H,3,13H2,1-2H3
InChIKeyFHMORNCERJOUOZ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.74
Rot. Bonds3

About 6-acetyl-3-amino-2-ethoxybenzonitrile

6-acetyl-3-amino-2-ethoxybenzonitrile (PubChem CID 170995806) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 6-acetyl-3-amino-2-ethoxybenzonitrile.

Molecular Properties

Compound Name6-acetyl-3-amino-2-ethoxybenzonitrile
PubChem CID170995806
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name6-acetyl-3-amino-2-ethoxybenzonitrile
SMILESCCOc1c(N)ccc(C(C)=O)c1C#N
InChIInChI=1S/C11H12N2O2/c1-3-15-11-9(6-12)8(7(2)14)4-5-10(11)13/h4-5H,3,13H2,1-2H3
InChIKeyFHMORNCERJOUOZ-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

1-(4-Amino-3-methoxyphenyl)ethan-1-one
CID 15871038
Benzoic acid, 4-amino-3-ethoxy-, ethyl ester
CID 825957
1-(4-Amino-3-butoxyphenyl)ethanone
CID 57381776
1-(4-Amino-3-pentoxyphenyl)ethanone
CID 57381777
1-(4-Amino-3-hexoxyphenyl)ethanone
CID 57381778
1-(4-Amino-3-cyclohexyloxyphenyl)ethanone
CID 57381779
4-Amino-3-ethoxybenzamide
CID 63356706
Methyl 4-amino-3-methoxy-2-methylbenzoate
CID 130064410
N-(4-acetyl-2-ethoxyphenyl)methanesulfonamide
CID 71477044
3-Methoxy-4-aminobenzophenone
CID 22621274
1-[4-Amino-3-(4-fluorophenoxy)phenyl]ethanone
CID 10105912
1-[4-Amino-5-(2,4-difluorophenoxy)-2-methylphenyl]ethanone
CID 10107535

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-amino-2-ethoxybenzonitrile?
The IUPAC name of 6-acetyl-3-amino-2-ethoxybenzonitrile (CID 170995806) is 6-acetyl-3-amino-2-ethoxybenzonitrile.
What is the SMILES notation for 6-acetyl-3-amino-2-ethoxybenzonitrile?
The canonical SMILES for 6-acetyl-3-amino-2-ethoxybenzonitrile is CCOc1c(N)ccc(C(C)=O)c1C#N.
What is the InChIKey of 6-acetyl-3-amino-2-ethoxybenzonitrile?
The InChIKey is FHMORNCERJOUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-15-11-9(6-12)8(7(2)14)4-5-10(11)13/h4-5H,3,13H2,1-2H3.
What are the key properties of 6-acetyl-3-amino-2-ethoxybenzonitrile?
6-acetyl-3-amino-2-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 6-acetyl-3-amino-2-ethoxybenzonitrile is sourced from PubChem (CID 170995806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).