3-amino-2-(cyanomethyl)-6-methoxybenzonitrile

C10H9N3O — CID 171013182

IUPAC3-amino-2-(cyanomethyl)-6-methoxybenzonitrile
SMILESCOc1ccc(N)c(CC#N)c1C#N
InChIInChI=1S/C10H9N3O/c1-14-10-3-2-9(13)7(4-5-11)8(10)6-12/h2-3H,4,13H2,1H3
InChIKeyIAFQWYSBMDJLJE-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.22
Rot. Bonds2

About 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile

3-amino-2-(cyanomethyl)-6-methoxybenzonitrile (PubChem CID 171013182) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile.

Molecular Properties

Compound Name3-amino-2-(cyanomethyl)-6-methoxybenzonitrile
PubChem CID171013182
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name3-amino-2-(cyanomethyl)-6-methoxybenzonitrile
SMILESCOc1ccc(N)c(CC#N)c1C#N
InChIInChI=1S/C10H9N3O/c1-14-10-3-2-9(13)7(4-5-11)8(10)6-12/h2-3H,4,13H2,1H3
InChIKeyIAFQWYSBMDJLJE-UHFFFAOYSA-N
XLogP1.22
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.22
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

4-amino-2-(cyanomethyl)-3-methoxybenzonitrile
CID 171013511
3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
CID 171014437
6-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021926
4-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171012920
2,3-diamino-6-(2-methoxyphenyl)benzonitrile
CID 25241803
3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
2-(3-bromo-6-methoxy-2-methylphenyl)acetonitrile
CID 84800303
2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile
CID 141262187
2-(4-iodo-2,6-dimethoxyphenyl)acetonitrile
CID 119002608
2-[2-(aminomethyl)-6-methoxyphenyl]acetonitrile
CID 82503447
2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
CID 130889587

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile?
The IUPAC name of 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile (CID 171013182) is 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile.
What is the SMILES notation for 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile?
The canonical SMILES for 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile is COc1ccc(N)c(CC#N)c1C#N.
What is the InChIKey of 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile?
The InChIKey is IAFQWYSBMDJLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-14-10-3-2-9(13)7(4-5-11)8(10)6-12/h2-3H,4,13H2,1H3.
What are the key properties of 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile?
3-amino-2-(cyanomethyl)-6-methoxybenzonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(cyanomethyl)-6-methoxybenzonitrile is sourced from PubChem (CID 171013182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).