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

C10H9ClN2O — CID 171013121

IUPAC5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
SMILESCc1cc(C(=O)CCl)c(N)cc1C#N
InChIInChI=1S/C10H9ClN2O/c1-6-2-8(10(14)4-11)9(13)3-7(6)5-12/h2-3H,4,13H2,1H3
InChIKeyZXHSKRWTPHYVIP-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.87
Rot. Bonds2

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

5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile (PubChem CID 171013121) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
PubChem CID171013121
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
SMILESCc1cc(C(=O)CCl)c(N)cc1C#N
InChIInChI=1S/C10H9ClN2O/c1-6-2-8(10(14)4-11)9(13)3-7(6)5-12/h2-3H,4,13H2,1H3
InChIKeyZXHSKRWTPHYVIP-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

2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
CID 171013585
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333
4-amino-2-chloro-5-(2-chloroacetyl)benzonitrile
CID 171017962
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
2,5-diamino-3-(2-chloroacetyl)benzonitrile
CID 171012540
3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
CID 171012587
2-amino-5-(2-chloroacetyl)pyridine-3-carbonitrile
CID 15067145
1-(5-amino-2-methylphenyl)-2-chloroethanone
CID 88924641

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile?
The IUPAC name of 5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile (CID 171013121) is 5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile.
What is the SMILES notation for 5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile?
The canonical SMILES for 5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile is Cc1cc(C(=O)CCl)c(N)cc1C#N.
What is the InChIKey of 5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile?
The InChIKey is ZXHSKRWTPHYVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-6-2-8(10(14)4-11)9(13)3-7(6)5-12/h2-3H,4,13H2,1H3.
What are the key properties of 5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile?
5-amino-4-(2-chloroacetyl)-2-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 5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile is sourced from PubChem (CID 171013121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).