5-amino-2-(cyanomethoxy)benzonitrile

C9H7N3O — CID 61269952

IUPAC5-amino-2-(cyanomethoxy)benzonitrile
SMILESN#CCOc1ccc(N)cc1C#N
InChIInChI=1S/C9H7N3O/c10-3-4-13-9-2-1-8(12)5-7(9)6-11/h1-2,5H,4,12H2
InChIKeyFHODDGBIDBVJLV-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.04
Rot. Bonds2

About 5-amino-2-(cyanomethoxy)benzonitrile

5-amino-2-(cyanomethoxy)benzonitrile (PubChem CID 61269952) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 5-amino-2-(cyanomethoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(cyanomethoxy)benzonitrile
PubChem CID61269952
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name5-amino-2-(cyanomethoxy)benzonitrile
SMILESN#CCOc1ccc(N)cc1C#N
InChIInChI=1S/C9H7N3O/c10-3-4-13-9-2-1-8(12)5-7(9)6-11/h1-2,5H,4,12H2
InChIKeyFHODDGBIDBVJLV-UHFFFAOYSA-N
XLogP1.04
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.04
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

5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461
2-(5-amino-2-methylphenoxy)acetonitrile
CID 43520229
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
5-amino-2-[(4-iodophenyl)methoxy]benzonitrile
CID 65499926
2-(cyanomethoxy)benzonitrile
CID 4156437
4-amino-2-(cyanomethoxy)benzoic acid
CID 106954874
5-amino-2-[(3-methoxyphenyl)methoxy]benzonitrile
CID 55134763
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 114345639

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(cyanomethoxy)benzonitrile?
The IUPAC name of 5-amino-2-(cyanomethoxy)benzonitrile (CID 61269952) is 5-amino-2-(cyanomethoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(cyanomethoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(cyanomethoxy)benzonitrile is N#CCOc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(cyanomethoxy)benzonitrile?
The InChIKey is FHODDGBIDBVJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c10-3-4-13-9-2-1-8(12)5-7(9)6-11/h1-2,5H,4,12H2.
What are the key properties of 5-amino-2-(cyanomethoxy)benzonitrile?
5-amino-2-(cyanomethoxy)benzonitrile has a molecular weight of 173.17 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(cyanomethoxy)benzonitrile is sourced from PubChem (CID 61269952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).