5-(2-aminoacetyl)-2,3-dimethylbenzonitrile

C11H12N2O — CID 117281105

IUPAC5-(2-aminoacetyl)-2,3-dimethylbenzonitrile
SMILESCc1cc(C(=O)CN)cc(C#N)c1C
InChIInChI=1S/C11H12N2O/c1-7-3-9(11(14)6-13)4-10(5-12)8(7)2/h3-4H,6,13H2,1-2H3
InChIKeyXCYBTMIQOLEMHV-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.32
Rot. Bonds2

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

5-(2-aminoacetyl)-2,3-dimethylbenzonitrile (PubChem CID 117281105) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-(2-aminoacetyl)-2,3-dimethylbenzonitrile.

Molecular Properties

Compound Name5-(2-aminoacetyl)-2,3-dimethylbenzonitrile
PubChem CID117281105
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name5-(2-aminoacetyl)-2,3-dimethylbenzonitrile
SMILESCc1cc(C(=O)CN)cc(C#N)c1C
InChIInChI=1S/C11H12N2O/c1-7-3-9(11(14)6-13)4-10(5-12)8(7)2/h3-4H,6,13H2,1-2H3
InChIKeyXCYBTMIQOLEMHV-UHFFFAOYSA-N
XLogP1.32
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3-methoxy-4,5-dimethylphenyl)ethanone
CID 117283793
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
5-(2-aminoacetyl)-2-hydroxybenzonitrile
CID 84767083
methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
CID 117315602
2-amino-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 82401990
tert-butyl N-[5-(2-aminoacetyl)-2,3-dimethylphenyl]carbamate
CID 117115554
2-amino-1-(3-chloro-4-methoxy-5-methylphenyl)ethanone
CID 83835408
5-(aminooxymethyl)-2,3-dimethylbenzonitrile
CID 117277341
2-amino-1-(2,3,5-trimethylphenyl)ethanone
CID 117277600
(3-cyano-4,5-dimethylphenyl)boronic acid
CID 167728304
methyl 3-amino-5-cyano-4-methylbenzoate
CID 162342400
3-amino-1-(3-methoxy-4,5-dimethylphenyl)propan-1-one
CID 117295954

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoacetyl)-2,3-dimethylbenzonitrile?
The IUPAC name of 5-(2-aminoacetyl)-2,3-dimethylbenzonitrile (CID 117281105) is 5-(2-aminoacetyl)-2,3-dimethylbenzonitrile.
What is the SMILES notation for 5-(2-aminoacetyl)-2,3-dimethylbenzonitrile?
The canonical SMILES for 5-(2-aminoacetyl)-2,3-dimethylbenzonitrile is Cc1cc(C(=O)CN)cc(C#N)c1C.
What is the InChIKey of 5-(2-aminoacetyl)-2,3-dimethylbenzonitrile?
The InChIKey is XCYBTMIQOLEMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-7-3-9(11(14)6-13)4-10(5-12)8(7)2/h3-4H,6,13H2,1-2H3.
What are the key properties of 5-(2-aminoacetyl)-2,3-dimethylbenzonitrile?
5-(2-aminoacetyl)-2,3-dimethylbenzonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoacetyl)-2,3-dimethylbenzonitrile is sourced from PubChem (CID 117281105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).