2-amino-3-ethoxybenzonitrile

C9H10N2O — CID 82014474

IUPAC2-amino-3-ethoxybenzonitrile
SMILESCCOc1cccc(C#N)c1N
InChIInChI=1S/C9H10N2O/c1-2-12-8-5-3-4-7(6-10)9(8)11/h3-5H,2,11H2,1H3
InChIKeyAVDPGZLBIFSETI-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.54
Rot. Bonds2

About 2-amino-3-ethoxybenzonitrile

2-amino-3-ethoxybenzonitrile (PubChem CID 82014474) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 2-amino-3-ethoxybenzonitrile.

Molecular Properties

Compound Name2-amino-3-ethoxybenzonitrile
PubChem CID82014474
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name2-amino-3-ethoxybenzonitrile
SMILESCCOc1cccc(C#N)c1N
InChIInChI=1S/C9H10N2O/c1-2-12-8-5-3-4-7(6-10)9(8)11/h3-5H,2,11H2,1H3
InChIKeyAVDPGZLBIFSETI-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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Related Compounds

2-amino-3-pentoxybenzonitrile
CID 104717212
3-ethoxy-2-sulfanylbenzonitrile
CID 91874372
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
2,6-diethoxybenzonitrile
CID 3018118
3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile
CID 103566387
2-(1-chloroethyl)-3-ethoxybenzonitrile
CID 174732760
2-amino-3-(2-methoxyphenoxy)benzonitrile
CID 104717142
3-ethoxy-2-prop-2-ynoxybenzonitrile
CID 100585615
2-(3-ethoxyphenoxy)benzonitrile
CID 62336711
2-amino-3-(1-methoxypropan-2-yloxy)benzonitrile
CID 104717253
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 104717167

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-ethoxybenzonitrile?
The IUPAC name of 2-amino-3-ethoxybenzonitrile (CID 82014474) is 2-amino-3-ethoxybenzonitrile.
What is the SMILES notation for 2-amino-3-ethoxybenzonitrile?
The canonical SMILES for 2-amino-3-ethoxybenzonitrile is CCOc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-ethoxybenzonitrile?
The InChIKey is AVDPGZLBIFSETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-2-12-8-5-3-4-7(6-10)9(8)11/h3-5H,2,11H2,1H3.
What are the key properties of 2-amino-3-ethoxybenzonitrile?
2-amino-3-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 2-amino-3-ethoxybenzonitrile is sourced from PubChem (CID 82014474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).