3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile

C10H9ClN2O — CID 171012587

IUPAC3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
SMILESCc1ccc(N)c(C(=O)CCl)c1C#N
InChIInChI=1S/C10H9ClN2O/c1-6-2-3-8(13)10(7(6)5-12)9(14)4-11/h2-3H,4,13H2,1H3
InChIKeyCUKFZMISBPJXLD-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.87
Rot. Bonds2

About 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile

3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile (PubChem CID 171012587) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile.

Molecular Properties

Compound Name3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
PubChem CID171012587
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
SMILESCc1ccc(N)c(C(=O)CCl)c1C#N
InChIInChI=1S/C10H9ClN2O/c1-6-2-3-8(13)10(7(6)5-12)9(14)4-11/h2-3H,4,13H2,1H3
InChIKeyCUKFZMISBPJXLD-UHFFFAOYSA-N
XLogP1.87
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile
CID 171021852
3-amino-2-hydroxy-6-methylbenzonitrile
CID 21184585
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
CID 171019496
5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
CID 171013121
4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
CID 171025818
2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
CID 171013585
3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294
1-(6-amino-3-chloro-2-fluorophenyl)-2-chloroethanone
CID 171021253
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
2,6-diamino-3-methylbenzonitrile
CID 19079945
2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
CID 171028302

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile?
The IUPAC name of 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile (CID 171012587) is 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile.
What is the SMILES notation for 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile?
The canonical SMILES for 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile is Cc1ccc(N)c(C(=O)CCl)c1C#N.
What is the InChIKey of 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile?
The InChIKey is CUKFZMISBPJXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-6-2-3-8(13)10(7(6)5-12)9(14)4-11/h2-3H,4,13H2,1H3.
What are the key properties of 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile?
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile has a molecular weight of 208.65 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile is sourced from PubChem (CID 171012587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).