2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile

C10H9ClN2O — CID 171013585

IUPAC2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)c(N)cc1C(=O)CCl
InChIInChI=1S/C10H9ClN2O/c1-6-2-7(5-12)9(13)3-8(6)10(14)4-11/h2-3H,4,13H2,1H3
InChIKeyCHBAEGANJSPLMD-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.87
Rot. Bonds2

About 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile

2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile (PubChem CID 171013585) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
PubChem CID171013585
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)c(N)cc1C(=O)CCl
InChIInChI=1S/C10H9ClN2O/c1-6-2-7(5-12)9(13)3-8(6)10(14)4-11/h2-3H,4,13H2,1H3
InChIKeyCHBAEGANJSPLMD-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

5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
CID 171013121
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
4-amino-2-chloro-5-(2-chloroacetyl)benzonitrile
CID 171017962
1-(4-amino-5-fluoro-2-methylphenyl)-2-chloroethanone
CID 171018097
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
2,5-diamino-3-(2-chloroacetyl)benzonitrile
CID 171012540
1-(5-amino-2-methylphenyl)-2-chloroethanone
CID 88924641
3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile?
The IUPAC name of 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile (CID 171013585) is 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile?
The canonical SMILES for 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile is Cc1cc(C#N)c(N)cc1C(=O)CCl.
What is the InChIKey of 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile?
The InChIKey is CHBAEGANJSPLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-6-2-7(5-12)9(13)3-8(6)10(14)4-11/h2-3H,4,13H2,1H3.
What are the key properties of 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile?
2-amino-4-(2-chloroacetyl)-5-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 2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile is sourced from PubChem (CID 171013585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).