5-(aminooxymethyl)-2,3-dimethylbenzonitrile

C10H12N2O — CID 117277341

IUPAC5-(aminooxymethyl)-2,3-dimethylbenzonitrile
SMILESCc1cc(CON)cc(C#N)c1C
InChIInChI=1S/C10H12N2O/c1-7-3-9(6-13-12)4-10(5-11)8(7)2/h3-4H,6,12H2,1-2H3
InChIKeyPZRJGCIAKHMMKA-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.57
Rot. Bonds2

About 5-(aminooxymethyl)-2,3-dimethylbenzonitrile

5-(aminooxymethyl)-2,3-dimethylbenzonitrile (PubChem CID 117277341) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-(aminooxymethyl)-2,3-dimethylbenzonitrile.

Molecular Properties

Compound Name5-(aminooxymethyl)-2,3-dimethylbenzonitrile
PubChem CID117277341
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name5-(aminooxymethyl)-2,3-dimethylbenzonitrile
SMILESCc1cc(CON)cc(C#N)c1C
InChIInChI=1S/C10H12N2O/c1-7-3-9(6-13-12)4-10(5-11)8(7)2/h3-4H,6,12H2,1-2H3
InChIKeyPZRJGCIAKHMMKA-UHFFFAOYSA-N
XLogP1.57
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(aminooxymethyl)-3-hydroxy-2-methoxybenzonitrile
CID 117284338
5-(2-aminooxyethyl)-2-methoxy-3-methylbenzonitrile
CID 117294814
ethane;O-[(4-methoxy-3,5-dimethylphenyl)methyl]hydroxylamine
CID 154695651
5-(2-aminoacetyl)-2,3-dimethylbenzonitrile
CID 117281105
2,3-dimethyl-5-(piperidin-2-ylmethyl)benzonitrile
CID 117329251
4-(aminooxymethyl)-2-chloro-6-methylphenol
CID 117280928
5-(aminomethyl)-3-iodo-2-methylbenzonitrile
CID 171018497
O-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]hydroxylamine
CID 117280138
5-(methoxymethyl)-1,2,3-trimethylbenzene
CID 23572077
(3-cyano-4,5-dimethylphenyl)boronic acid
CID 167728304
4-(aminooxymethyl)-2-methylphenol
CID 117276023
methyl 2-[4-(aminomethyl)-2-cyano-6-methylphenyl]acetate
CID 134635179

Frequently Asked Questions

What is the IUPAC name of 5-(aminooxymethyl)-2,3-dimethylbenzonitrile?
The IUPAC name of 5-(aminooxymethyl)-2,3-dimethylbenzonitrile (CID 117277341) is 5-(aminooxymethyl)-2,3-dimethylbenzonitrile.
What is the SMILES notation for 5-(aminooxymethyl)-2,3-dimethylbenzonitrile?
The canonical SMILES for 5-(aminooxymethyl)-2,3-dimethylbenzonitrile is Cc1cc(CON)cc(C#N)c1C.
What is the InChIKey of 5-(aminooxymethyl)-2,3-dimethylbenzonitrile?
The InChIKey is PZRJGCIAKHMMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7-3-9(6-13-12)4-10(5-11)8(7)2/h3-4H,6,12H2,1-2H3.
What are the key properties of 5-(aminooxymethyl)-2,3-dimethylbenzonitrile?
5-(aminooxymethyl)-2,3-dimethylbenzonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminooxymethyl)-2,3-dimethylbenzonitrile is sourced from PubChem (CID 117277341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).